8-Hexylsulfanyl-3-methyl-7-propan-2-ylpurine-2,6-dione
Basic information
- CAS
331751-86-1- Standard SMILES
CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C- InChIKey
CWTBVDNTNRFADH-UHFFFAOYSA-N- Molecular formula
- C15H24N4O2S
- Average molar mass
- 324.4 g/mol
Names & identifiers
- Preferred name
- 8-Hexylsulfanyl-3-methyl-7-propan-2-ylpurine-2,6-dione
- IUPAC
- 8-hexylsulfanyl-3-methyl-7-propan-2-ylpurine-2,6-dione
- English name
- 8-(hexylsulfanyl)-3-methyl-7-(propan-2-yl)-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C15H24N4O2S
- Molecular weight
- 324.44
Names & synonyms
8-hexylsulfanyl-3-methyl-7-propan-2-ylpurine-2,6-dione331751-86-18-Hexylsulfanyl-7-isopropyl-3-methyl-3,7-dihydro-purine-2,6-dioneSTK0573668-(hexylsulfanyl)-3-methyl-7-(propan-2-yl)-3,7-dihydro-1H-purine-2,6-dioneAKOS000578525ST50234549AG-690/114510928-(hexylthio)-7-isopropyl-3-methyl-1H-purine-2,6(3H,7H)-dione8-(hexylsulfanyl)-7-isopropyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione8-hexylthio-3-methyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione1H-Purine-2,6-dione, 8-(hexylthio)-3,7-dihydro-3-methyl-7-(1-methylethyl)-
Database identifiers
- CAS
331751-86-1
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 9.54 · 9.54±0.70(Predicted)
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Compound notes
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