1,3-dimethyl-8-(2-phenylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Basic information
- CAS
6493-01-2- Standard SMILES
Cn1c(=S)c2[nH]c(SCCc3ccccc3)nc2n(C)c1=O- InChIKey
KJFTZSPZZIIWHB-UHFFFAOYSA-N- Molecular formula
- C15H16N4OS2
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.07655349
Names & identifiers
- Preferred name
- 1,3-dimethyl-8-(2-phenylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
- IUPAC
- 1,3-dimethyl-8-(2-phenylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Names & synonyms
NSC996846493-01-2DTXSID20404066NSC-996841,3-Dimethyl-8-[(2-phenylethyl)sulfanyl]-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
Database identifiers
- CAS
6493-01-2- PubChem CID
- 4539713
- DTXSID
DTXSID20404066
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 441
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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