Basic information
- CAS
646509-78-6- Standard SMILES
CCOC(=O)Cn1cnc2c(Sc3ccc4ccccc4c3)ncnc21- InChIKey
YLBMRKRBUARCCI-UHFFFAOYSA-N- Molecular formula
- C19H16N4O2S
- Average molar mass
- 364.4 g/mol
- Monoisotopic mass
- 364.09939694
Names & identifiers
- Preferred name
- 9H-Purine-9-acetic acid, 6-(2-naphthalenylthio)-, ethyl ester
- IUPAC
- ethyl 2-(6-naphthalen-2-ylsulfanylpurin-9-yl)acetate
Names & synonyms
646509-78-6Ethyl 2-(6-(naphthalen-2-ylthio)-9H-purin-9-yl)acetate9H-Purine-9-acetic acid, 6-(2-naphthalenylthio)-, ethyl esterethyl 2-[6-(naphthalen-2-ylsulfanyl)-9H-purin-9-yl]acetateCHEMBL367755DTXSID50333037ethyl 2-[6-(2-naphthylsulfanyl)purin-9-yl]acetateEthyl {6-[(naphthalen-2-yl)sulfanyl]-9H-purin-9-yl}acetate
Database identifiers
- CAS
646509-78-6- PubChem CID
- 477995
- DTXSID
DTXSID50333037- ChEMBL
CHEMBL367755
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 494
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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