Basic information
- CAS
63908-28-1- Standard SMILES
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C- InChIKey
JGULMIZILIGJNC-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.12732577
Names & identifiers
- Preferred name
- 1,8-Dimethyl-3-isobutylxanthine
- IUPAC
- 1,8-dimethyl-3-(2-methylpropyl)-7H-purine-2,6-dione
- English name
- Xanthine, 1,8-dimethyl-3-isobutyl-
- Molecular formula
- C11H16N4O2
- Molecular weight
- 236.27
Names & synonyms
1,8-Dimethyl-3-isobutylxanthineD 416063908-28-1Xanthine, 1,8-dimethyl-3-isobutyl-BRN 1132431DTXSID902136071H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-3-(2-methylpropyl)-RefChem:221794DTXCID80136098SCHEMBL897036CHEMBL2775291-methyl-3-isobutylmethylxanthine
Show more names
1H-Purine-2,6-dione, 3,9-dihydro-1,8-dimethyl-3-(2-methylpropyl)-
1,8-Dimethyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
63908-28-1- PubChem CID
- 149028
- DTXSID
DTXSID90213607- ChEMBL
CHEMBL277529- Nikkaji
- J361.822F
Properties
Computed structural properties
- XLogP
- 2.3
- 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
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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