Mercaptopurine
fo-80fed56ffb74b766
Identity
- Type
- Neutral molecule
- CAS
- 50-44-2
- EC
- 200-037-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
Alternative labels
42- 1,7-Dihydro-6H-purine-6-thione
- 1,9-Dihydro-6H-purine-6-thione
- 1,9-Dihydro-purine-6-thione
- 1H-Purine, 6-mercapto-
- 3,7-Dihydropurine-6-thione
- 3H-Purine-6-thiol
- 6 MP
- 6-Mercaptopurin
- 6-Mercaptopurine
- 6-mercaptopurine monohydrate
- 6-MP
- 6-Thiohypoxanthine
- 6-Thiopurine
- 6-Thioxopurine
- 6H-Purine-6-thione, 1,7-dihydro-
- 6H-Purine-6-thione, 1,9-dihydro-
- 7-Mercapto-1,3,4,6-tetrazaindene
- 7H-purine-6-thiol
- 9H-Purine-6(1H)-thione
- Hypoxanthine, thio-
- Ismipur
- Leukerin
- Leupurin
- Mercaleukim
- Mercaleukin
- Mercaptopurina
- mercaptopurine hydrate
- mercaptopurine monohydrate
- mercaptopurinum
- Mercapurin
- Mern
- MeSH ID: D015122
- Puri-Nethol
- purimethol
- Purine-6(1H)-thione
- Purine-6-thiol
- Purine-6-thione
- purinethiol
- Purinethol
- Purixan
- thiohypoxanthine
- xaluprine
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | GLVAUDGFNGKCSF-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) |
| IUPAC name chemrof:IUPAC_name | Mercaptopurine |
| Molecular formula chemrof:molecular_formula | C5H4N4S |
| Molecular mass chemrof:molecular_mass | 152.182 |
| Monoisotopic mass chemrof:monoisotopic_mass | 152.015667, 152.01567 |
| SMILES string chemrof:smiles_string | S=c1nc[nH]c2nc[nH]c12 |
Known URLs
55Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=50-44-2 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2208 | enrich_references.chebi_id_link |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50667 | enrich_references.chebi_id_link |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94796 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.000.035 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0020810 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB01033 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB01033 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:1708 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/1708 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=755 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=759614 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=817004 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1425 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PKK6MUZ20G | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0015167 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.298E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C01756 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/C02380 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D04931 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C01756 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/C02380 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D04931 | enrich_references.pubchem_identifier_url |
| lincs.smallmolecule | lincs.smallmolecule:LSM-5963 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43275 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C195 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61832 | enrich_references.pubchem_identifier_url |
| patent | patent:US2697709 | enrich_references.chebi_xrefs |
| patent | patent:US2721866 | enrich_references.chebi_xrefs |
| pdb-ccd | pdb-ccd:PM6 | enrich_references.chebi_xrefs |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA450379 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/GVGMMZSCWXZJ | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1425 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/667490 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=007317 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16267626 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24211998 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24651962 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24670805 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24774509 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28011186 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28166217 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28212467 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28295989 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28301625 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28406092 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28418010 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28484608 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28574837 | enrich_references.chebi_xrefs |
| reaxys | reaxys:132916 | enrich_references.chebi_xrefs |
| reaxys | reaxys:608595 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/103 | enrich_references.pubchem_identifier_url |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1546028 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q418529 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Mercaptopurine | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 1c601ae9-ea28-4512-a37f-9aacd05e1f59 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 27d44bb1-8f3b-44e9-8b47-c9142c6e4963 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 9dc3fd91-7963-4928-b51f-6721dda8e7a2 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 1804e668-2ebb-4618-be03-ac15e454131c | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| f8cb9747-1b89-458e-b71b-351aa5308579 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 3d485d0f-e0a5-49dd-ab14-f40c3dc2f8e4 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 54483918-2d60-45a6-af01-b483451af45e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| ca634b37-7338-4581-87dc-c30ba2acb83d | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| f0fb484b-09eb-4620-8a18-6585fb3a87dc | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 0d6d6e80-f2a9-44e0-beca-e5204e130bfa | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| e1814c62-d6ca-4198-9909-2810b0b80b2c | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 485d1b16-d465-4dac-bce6-48b2c3ac58b6 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 2f991608-e08e-4d55-9d7e-b25f9d227cee | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-80fed56ffb74b766",
"prefLabel": [
{
"@value": "Mercaptopurine",
"@language": "en",
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],
"altLabel": [
{
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},
{
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}
},
{
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],
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}
},
{
"@value": "1H-Purine, 6-mercapto-",
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}
},
{
"@value": "3,7-Dihydropurine-6-thione",
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],
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}
},
{
"@value": "3H-Purine-6-thiol",
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},
{
"@value": "6 MP",
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},
{
"@value": "6-Mercaptopurin",
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}
},
{
"@value": "6-Mercaptopurine",
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"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "6-mercaptopurine monohydrate",
"@language": "en",
"@lang": "en",
"provenance": {
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}
},
{
"@value": "6-MP",
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "6-Thiohypoxanthine",
"@language": "en",
"@lang": "en",
"provenance": {
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "6-Thiopurine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "6-Thioxopurine",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
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"EF 3.1",
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "6H-Purine-6-thione, 1,7-dihydro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "6H-Purine-6-thione, 1,9-dihydro-",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
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"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "7-Mercapto-1,3,4,6-tetrazaindene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "7H-purine-6-thiol",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
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"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_2208"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "9H-Purine-6(1H)-thione",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hypoxanthine, thio-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ismipur",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Leukerin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Leupurin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Mercaleukim",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Mercaleukin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:50-44-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=50-44-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Mercaptopurina",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
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"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_50667"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "mercaptopurine hydrate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_94796"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "mercaptopurine monohydrate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_94796"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works