1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate

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1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate

UUID a4d8be0b-c0b5-40f7-bf1b-5028524576f3

Flow Object ID fo-8609c8cd635b3f7b

Source EF 3.1

Context Environmental → Air → Ground level → Urban (>1000 people/square mile)

CAS Numbers 172529-93-0

EC Numbers 605-637-3

prefLabel

Language	Value	Provenance
`en`	`1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate`

altLabel ⓘ

Language	Value	Provenance
`en`	`1,3-Dimethyl 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]propanedioate`
`en`	`Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate`
`en`	`Propanedioic acid, 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, 1,3-dimethyl ester`
`en`	`Propanedioic acid, [2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, dimethyl ester`

References

Shared Properties

Predicate	Value
InChIKey	`IBZRPQPXPGRKSX-UHFFFAOYSA-N, SALNWJHEVGXTER-UHFFFAOYSA-N`
InChI	`InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17), InChI=1S/C12H14ClN5O4/c1-4-12(9(19)21-2,10(20)22-3)18-5-15-6-7(13)16-11(14)17-8(6)18/h5H,4H2,1-3H3,(H2,14,16,17)`
IUPAC name	2-(2-amino-6-chloro-9-purinyl)-2-ethylpropanedioic acid dimethyl ester, 2-(2-amino-6-chloro-purin-9-yl)-2-ethyl-malonic acid dimethyl ester, 2-[2-(2-amino-6-chloro-9-purinyl)ethyl]propanedioic acid dimethyl ester, 2-[2-(2-amino-6-chloro-purin-9-yl)ethyl]malonic acid dimethyl ester, dimethyl 2-(2-amino-6-chloro-purin-9-yl)-2-ethyl-propanedioate, dimethyl 2-(2-amino-6-chloropurin-9-yl)-2-ethylpropanedioate, dimethyl 2-(2-azanyl-6-chloranyl-purin-9-yl)-2-ethyl-propanedioate, dimethyl 2-[2-(2-amino-6-chloro-purin-9-yl)ethyl]propanedioate, dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]propanedioate, dimethyl 2-[2-(2-azanyl-6-chloranyl-purin-9-yl)ethyl]propanedioate
Molecular formula	`C12H14ClN5O4`
SMILES	`CCC(C(=O)OC)(C(=O)OC)N1C=NC2=C1N=C(N=C2Cl)N, COC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OC`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`a4d8be0b-c0b5-40f7-bf1b-5028524576f3`	1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate	Emissions/Emissions to air/Emissions to urban air close to ground	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=1,3-dimethyl2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate\|\|dimension=Environmental > media=Water > water_body=Ocean; cas=172529-93-0; added Common Chemistry CAS names as altLabel: 1,3-Dimethyl 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]propanedioate, Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate, Propanedioic acid, 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, 1,3-dimethyl ester, Propanedioic acid, [2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, dimethyl ester; object_uuid=fo-8609c8cd635b3f7b
`cas_match_labels`	1	`—`	consensus_match	group_key=1,3-dimethyl2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate\|\|dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'172529-93-0': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-8609c8cd635b3f7b: {'172529-93-0': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Air
strata	Ground level
population_density	Urban (>1000 people/square mile)

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '1,3-Dimethyl 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]propanedioate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:172529-93-0', 'https://commonchemistry.cas.org/detail?cas_rn=172529-93-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:172529-93-0', 'https://commonchemistry.cas.org/detail?cas_rn=172529-93-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Propanedioic acid, 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, 1,3-dimethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:172529-93-0', 'https://commonchemistry.cas.org/detail?cas_rn=172529-93-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Propanedioic acid, [2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, dimethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:172529-93-0', 'https://commonchemistry.cas.org/detail?cas_rn=172529-93-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=1,3-dimethyl2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate\|\|dimension=Environmental > media=Water > water_body=Ocean; cas=172529-93-0; added Common Chemistry CAS names as altLabel: 1,3-Dimethyl 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]propanedioate, Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate, Propanedioic acid, 2-[2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, 1,3-dimethyl ester, Propanedioic acid, [2-(2-amino-6-chloro-9<em>H</em>-purin-9-yl)ethyl]-, dimethyl ester; object_uuid=fo-8609c8cd635b3f7b
`cas_match_labels`	`None`	`{'172529-93-0': 'exactMatch'}`	group_key=1,3-dimethyl2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate\|\|dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'172529-93-0': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-8609c8cd635b3f7b: {'172529-93-0': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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