7-(3-Hydroxybutan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
41011-03-4- Standard SMILES
CC(O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
LKZJFSFXDGUCHF-UHFFFAOYSA-N- Molecular formula
- C11H16N4O3
- Average molar mass
- 252.27 g/mol
- Monoisotopic mass
- 252.12224039
Names & identifiers
- Preferred name
- 7-(3-Hydroxybutan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-(3-hydroxybutan-2-yl)-1,3-dimethylpurine-2,6-dione
Names & synonyms
41011-03-47-(3-hydroxybutan-2-yl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneDTXSID20961381RefChem:1074326DTXCID0013892097-(3-Hydroxybutan-2-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-(3-hydroxybutan-2-yl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneTheophylline, 7-(2-hydroxy-1-methylpropyl)-erythro-7-(alpha-Methyl-beta-hydroxypropyl)theophylline1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-hydroxy-1-methylpropyl)-3,7-Dihydro-1,3-dimethyl-7-(2-hydroxy-1-methylpropyl)-1H-purine-2,6-dione
Database identifiers
- CAS
41011-03-4- PubChem CID
- 218658
- DTXSID
DTXSID20961381
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 375
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Compound notes
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