8-(dodecylsulfanyl)-7-heptyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
303969-11-1- Standard SMILES
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCC- InChIKey
UWKRAJJNSRRHLA-UHFFFAOYSA-N- Molecular formula
- C25H44N4O2S
- Average molar mass
- 464.7 g/mol
- Monoisotopic mass
- 464.31849783
Names & identifiers
- Preferred name
- 8-(dodecylsulfanyl)-7-heptyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-dodecylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
- English name
- 8-(dodecylsulfanyl)-7-heptyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C25H44N4O2S
- Molecular weight
- 464.71
Names & synonyms
8-(dodecylsulfanyl)-7-heptyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione303969-11-18-dodecylsulfanyl-7-heptyl-3-methylpurine-2,6-dioneSTK033349AKOS005381224AG-690/122448028-(dodecylthio)-7-heptyl-3-methyl-1H-purine-2,6(3H,7H)-dione1H-Purine-2,6-dione, 8-(dodecylthio)-7-heptyl-3,7-dihydro-3-methyl-
Database identifiers
- CAS
303969-11-1- PubChem CID
- 3119989
Properties
Computed structural properties
- XLogP
- 8.6
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 18
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 548
Physicochemical properties
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 9.53 · 9.53±0.70(Predicted)
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Compound notes
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