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

Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate
Propanedioic acid, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-dimethyl ester
Propanedioic acid, [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, dimethyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	SALNWJHEVGXTER-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	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)
IUPAC name chemrof:IUPAC_name	1,3-dimethyl 2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]propanedioate
Molecular formula chemrof:molecular_formula	C12H14ClN5O4
Molecular mass chemrof:molecular_mass	327.728
Monoisotopic mass chemrof:monoisotopic_mass	327.073432
SMILES string chemrof:smiles_string	COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC

Where 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=172529-93-0	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.105.048	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.111.892	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.122.329	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID90433242	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.167.742H	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/9949313	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q72468893	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
a23a7fdf-d9a2-41ff-9a97-d0dacd013c12	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
a4d8be0b-c0b5-40f7-bf1b-5028524576f3	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
8fdc015a-8fac-4383-9d42-22a4f41a569c	Environmental → Air → Indoor	EF 3.1	kg	2
406e5332-5f6b-46d6-a095-75df686e67a6	Environmental → Air → Long-term	EF 3.1	kg	0
8f5a8c90-a571-407b-ad0e-716efcbd8300	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
541c6058-022a-4e68-ab7c-6eea9bc661a8	Environmental → Air → Unknown	EF 3.1	kg	2
dccfed7a-867a-48b2-8e91-42f262742eff	Environmental → Ground → Agricultural	EF 3.1	kg	2
5088eb69-368e-4613-b062-228c2ab3d0a2	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
7183d042-dca4-4742-9536-55ffabbc5d23	Environmental → Ground → Unknown	EF 3.1	kg	2
30c56dd6-7aa6-4c03-a1c9-0f6e54486cda	Environmental → Water → Long-term	EF 3.1	kg	0
0f64d05a-ea78-4370-8cea-2d6c118b126b	Environmental → Water → Ocean	EF 3.1	kg	2
33fcf0a7-39ab-4ffc-a6ef-384cbc99e13a	Environmental → Water → Surface water	EF 3.1	kg	2
7917290d-f15d-4b13-bba8-6b8c68af7473	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

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

Identity

Structure

Alternative labels

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