9H-Purine-9-acetic acid, 6-[(4-methylphenyl)thio]-, ethyl ester
Basic information
- CAS
646509-76-4- Standard SMILES
CCOC(=O)Cn1cnc2c(Sc3ccc(C)cc3)ncnc21- InChIKey
XOCNEGNZFYDCDH-UHFFFAOYSA-N- Molecular formula
- C16H16N4O2S
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.09939694
Names & identifiers
- Preferred name
- 9H-Purine-9-acetic acid, 6-[(4-methylphenyl)thio]-, ethyl ester
- IUPAC
- ethyl 2-[6-(4-methylphenyl)sulfanylpurin-9-yl]acetate
Names & synonyms
646509-76-49H-Purine-9-acetic acid, 6-[(4-methylphenyl)thio]-, ethyl esterEthyl 2-(6-(p-tolylthio)-9H-purin-9-yl)acetateCHEMBL367590DTXSID10333033ethyl 2-[6-(p-tolylsulfanyl)purin-9-yl]acetate6-(4-Methylbenzylthio)-purine-9-acetic acid, ethyl esterEthyl {6-[(4-methylphenyl)sulfanyl]-9H-purin-9-yl}acetate
Database identifiers
- CAS
646509-76-4- PubChem CID
- 477990
- DTXSID
DTXSID10333033- ChEMBL
CHEMBL367590
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 404
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Compound notes
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