Ethyl 2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]acetate
Basic information
- CAS
646509-72-0- Standard SMILES
CCOC(=O)Cn1cnc2c(Sc3ccc(Cl)cc3)ncnc21- InChIKey
NACJPIZBOSYPSQ-UHFFFAOYSA-N- Molecular formula
- C15H13ClN4O2S
- Average molar mass
- 348.8 g/mol
- Monoisotopic mass
- 348.0447745
Names & identifiers
- Preferred name
- Ethyl 2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]acetate
- IUPAC
- ethyl 2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]acetate
Names & synonyms
646509-72-0ethyl 2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]acetateEthyl 2-(6-((4-chlorophenyl)thio)-9H-purin-9-yl)acetateCHEMBL177887DTXSID703330346-(4-Chlorobenzenethio)purine-9-acetic acid, ethyl esterEthyl {6-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}acetate
Database identifiers
- CAS
646509-72-0- PubChem CID
- 477991
- DTXSID
DTXSID70333034- ChEMBL
CHEMBL177887
Properties
Computed structural properties
- XLogP
- 3.5
- 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
- 409
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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