Basic information
- CAS
646509-74-2- Standard SMILES
CCOC(=O)Cn1cnc2c(Sc3cccc(C)c3)ncnc21- InChIKey
OKLQDMDCFZQYBJ-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-[(3-methylphenyl)thio]-, ethyl ester
- IUPAC
- ethyl 2-[6-(3-methylphenyl)sulfanylpurin-9-yl]acetate
Names & synonyms
646509-74-2Ethyl 2-(6-(m-tolylthio)-9H-purin-9-yl)acetate9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl esterCHEMBL177277DTXSID90333036ethyl 2-[6-(m-tolylsulfanyl)purin-9-yl]acetateEthyl {6-[(3-methylphenyl)sulfanyl]-9H-purin-9-yl}acetate
Database identifiers
- CAS
646509-74-2- PubChem CID
- 477994
- DTXSID
DTXSID90333036- ChEMBL
CHEMBL177277
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
- 412
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…