ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
Basic information
- CAS
59921-64-1- Standard SMILES
CCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1- InChIKey
WTXYVXWWBVDERD-UHFFFAOYSA-N- Molecular formula
- C14H10N6O6S
- Average molar mass
- 390.33 g/mol
- Monoisotopic mass
- 390.03825323
Names & identifiers
- Preferred name
- ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
- IUPAC
- ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
Names & synonyms
59921-64-1ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoateNCI60_001954CHEMBL1991746SCHEMBL13743021DTXSID40398099NSC244708NSC-244708DS-001060ethyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoateEthyl 3,5-dinitro-4-[(7H-purin-6-yl)sulfanyl]benzoateBenzoic acid,5-dinitro-4-(1H-purin-6-ylthio)-, ethyl ester
Database identifiers
- CAS
59921-64-1- PubChem CID
- 3938430
- DTXSID
DTXSID40398099- ChEMBL
CHEMBL1991746
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 561
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Compound notes
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