7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Basic information
- CAS
1021-65-4- Standard SMILES
CCCCn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
CPRWWXKLQNLTSZ-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.12732577
Names & identifiers
- Preferred name
- 7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 7-butyl-1,3-dimethylpurine-2,6-dione
- English name
- 1H-Purine-2,6-dione,7-butyl-3,7-dihydro-1,3-dimethyl-
- Molecular formula
- C11H16N4O2
- Molecular weight
- 236.27
Names & synonyms
7-Butyltheophylline1021-65-4N2R6WU63DYDTXSID601446367-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneRefChem:1074368DTXCID6067127Doxofylline Impurity 167-butyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-butyl-1,3-dimethylpurine-2,6-dione7-butyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione,7-butyl-3,7-dihydro-1,3-dimethyl-
Show more names
1H-Purine-2,6-dione, 7-butyl-3,7-dihydro-1,3-dimethyl-BRN 0250158Theophylline, 7-butyl-UNII-N2R6WU63DY7-Butyl-1,3-dimethylxanthine3,7-Dihydro-7-butyl-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-butyl-1,3-dimethyl-4-26-00-02349 (Beilstein Handbook Reference)
Database identifiers
- CAS
1021-65-4- PubChem CID
- 70557
- DTXSID
DTXSID60144636- ChEMBL
CHEMBL2133341- UNII
- N2R6WU63DY
- Nikkaji
- J585.388E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 365.66 °C · 365.66°C (rough estimate)
- Density
- 1.1721 · 1.1721 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- Water Solubility
- 3.499 g/L · 3.499g/L(30 ºC)
- FDA UNII
- 2 R6WU63DY · N2R6WU63DY
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Compound notes
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