Basic information
- Standard SMILES
C[C@H](O)CCCCn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O- InChIKey
PPSODHOEEWBOMO-AWEZNQCLSA-N- Molecular formula
- C19H24N4O3
- Average molar mass
- 356.4 g/mol
Names & identifiers
- Preferred name
- (S)-1-(5-hydroxyhexyl)-7-benzyl-3-methylxanthine
- IUPAC
- 7-benzyl-1-[(5S)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
Names & synonyms
SCHEMBL681568PPSODHOEEWBOMO-AWEZNQCLSA-N(S)-1-(5-hydroxyhexyl)-7-benzyl-3-methylxanthine(S)-7-benzyl-1-(5-hydroxyhexyl)-3-methylxanthine
Database identifiers
- PubChem CID
- 11610099
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 509
Related reactions
5 records
Compound notes
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