Basic information
- Standard SMILES
Cn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C- InChIKey
ORHCPMZXZQJXJY-UHFFFAOYSA-N- Molecular formula
- C14H22N4O3
- Average molar mass
- 294.35 g/mol
- Monoisotopic mass
- 294.16919058
Names & identifiers
- Preferred name
- 1-(5-Hydroxy-5-methylhexyl)-3,7-dimethylxanthine
- IUPAC
- 1-(5-hydroxy-5-methylhexyl)-3,7-dimethylpurine-2,6-dione
Names & synonyms
1-(5-Hydroxy-5-methylhexyl)-3,7-dimethylxanthineSCHEMBL4277207ORHCPMZXZQJXJY-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 9904201
- Nikkaji
- J1.886.777J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 426
Related reactions
1 records
Compound notes
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