Basic information
- CAS
5770-30-9- Standard SMILES
CC(C)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
NOEMEJJCNDUHJT-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.12732577
Names & identifiers
- Preferred name
- 3,9-Dihydro-1,3-dimethyl-8-(2-methylpropyl)-1H-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-8-(2-methylpropyl)-7H-purine-2,6-dione
- English name
- 1,3-Dimethyl-8-isobutyl-1H-purine-2,6(3H,7H)-dione
- Molecular formula
- C11H16N4O2
- Molecular weight
- 236.27
Names & synonyms
Theophylline, 8-isobutyl-5770-30-91PI5BD4DI0NSC-1018011H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-methylpropyl)-DTXSID702064113,9-Dihydro-1,3-dimethyl-8-(2-methylpropyl)-1H-purine-2,6-dioneRefChem:1066237DTXCID701289028-Isobutyl theophylline8-Isobutyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione1,3-dimethyl-8-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Show more names
8-Isobutyltheophylline1,3-Dimethyl-8-isobutyl-1H-purine-2,6(3H,7H)-dione1,3-Dimethyl-8-(2-methylpropyl)-1H-purine-2,6(3H,7H)-dione1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(2-methylpropyl)-
Xanthine, 1,3-dimethyl-8-isobutyl-NSC 101801BRN 0235781NSC101801methylisobutylmethylxanthineUNII-1PI5BD4DI0NCIOpen2_0068794-26-00-02479 (Beilstein Handbook Reference)
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- FDA UNII
- 1 PI5BD4DI0 · 1PI5BD4DI0
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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