8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Basic information
- CAS
6492-92-8- Standard SMILES
CCCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C- InChIKey
GSHKIOMIOUHOPF-UHFFFAOYSA-N- Molecular formula
- C13H20N4OS2
- Average molar mass
- 312.5 g/mol
- Monoisotopic mass
- 312.10785362
Names & identifiers
- Preferred name
- 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
- IUPAC
- 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Names & synonyms
MLS0027034826492-92-8NSC99672CHEMBL1898615DTXSID60398233NSC-99672SMR001570200DS-0133442H-purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-8-[(1-methylpentyl)thio]-6-thioxo-8-[(Hexan-2-yl)sulfanyl]-1,3-dimethyl-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
Database identifiers
- CAS
6492-92-8- PubChem CID
- 3958004
- DTXSID
DTXSID60398233- ChEMBL
CHEMBL1898615- Nikkaji
- J3.070.539D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 393
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Compound notes
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