1,3-dimethyl-8-pentylsulfanyl-7H-purine-2,6-dithione
Basic information
- CAS
6466-21-3- Standard SMILES
CCCCCSc1nc2c([nH]1)c(=S)n(C)c(=S)n2C- InChIKey
BLGALZWPYXGTCR-UHFFFAOYSA-N- Molecular formula
- C12H18N4S3
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.06936011
Names & identifiers
- Preferred name
- 1,3-dimethyl-8-pentylsulfanyl-7H-purine-2,6-dithione
- IUPAC
- 1,3-dimethyl-8-pentylsulfanyl-7H-purine-2,6-dithione
Names & synonyms
6466-21-3NSC95893DTXSID50983273NSC-958931,3-Dimethyl-8-(pentylsulfanyl)-3,9-dihydro-1H-purine-2,6-dithione
Database identifiers
- CAS
6466-21-3- PubChem CID
- 3299124
- DTXSID
DTXSID50983273- Nikkaji
- J3.070.533E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 363
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Compound notes
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