Basic information
- Standard SMILES
C#CC(C)(O)CCCCn1cnc2c1c(=O)[nH]c(=O)n2C- InChIKey
KNNBMKZKPIHXBP-UHFFFAOYSA-N- Molecular formula
- C14H18N4O3
- Average molar mass
- 290.32 g/mol
- Monoisotopic mass
- 290.13789045
Names & identifiers
- Preferred name
- 7-(5-Hydroxy-5-methyl-6-heptynyl)-3-methylxanthine
- IUPAC
- 7-(5-hydroxy-5-methylhept-6-ynyl)-3-methylpurine-2,6-dione
Names & synonyms
SCHEMBL8485718KNNBMKZKPIHXBP-UHFFFAOYSA-N7-(5-Hydroxy-5-methyl-6-heptynyl)-3-methylxanthine
Database identifiers
- PubChem CID
- 21839342
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 486
Related reactions
1 records
Compound notes
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