methyl 4-(7H-purin-6-ylamino)benzoate
Basic information
- CAS
6298-17-5- Standard SMILES
COC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1- InChIKey
JOPIOMJDUNZNLC-UHFFFAOYSA-N- Molecular formula
- C13H11N5O2
- Average molar mass
- 269.26 g/mol
- Monoisotopic mass
- 269.09127461
Names & identifiers
- Preferred name
- methyl 4-(7H-purin-6-ylamino)benzoate
- IUPAC
- methyl 4-(7H-purin-6-ylamino)benzoate
Names & synonyms
methyl 4-(7H-purin-6-ylamino)benzoate6298-17-5CHEMBL195744methyl 4-(9H-purin-6-ylamino)benzoatemethyl 4-((9H-purin-6-yl)amino)benzoatemethyl 4-[(9H-purin-6-yl)amino]benzoateOprea1_422917DTXSID80353869NSC45386methyl 4-(purin-6-ylamino)benzoateBDBM50326428NSC-45386
Show more names
STK944571AKOS002203785Methyl 4-[(7H-purin-6-yl)amino]benzoateEU-0088923ST50139370AB00172551-024-(9H-Purin-6-ylamino)-benzoic acid methyl esterSR-01000120128
Database identifiers
- CAS
6298-17-5- PubChem CID
- 756646
- DTXSID
DTXSID80353869- ChEMBL
CHEMBL195744
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 92.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 346
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Related reactions
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Compound notes
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