Isbufylline
Basic information
- CAS
90162-60-0- Standard SMILES
CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
WHUWQSQEVISUMC-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.12732577
Overview
Isbufylline is a small molecule drug. The usage of the INN stem '-fylline' in the name indicates that Isbufylline is a N-methylated xanthine derivative. Isbufylline has a monoisotopic molecular weight of 236.13 Da.
Names & identifiers
- Preferred name
- Isbufylline
- IUPAC
- 1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
- English name
- Isbufylline
- Molecular formula
- C11H16N4O2
- Molecular weight
- 236.27
Names & synonyms
Isbufylline90162-60-0IsbufilinaIsbufyllinumDTXSID60467671,3-dimethyl-7-isobutylxanthine9C8Z5F38D0TE-06DTXCID4026767isbufillinaRefChem:148921Isbufylline [INN]
Show more names
TE/06Isbufylline, 10 mM in DMSO7-Isobutyl-1,3-dimethylxanthine1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-methylpropyl)-
7-IsobutyltheophyllineIsbufilina [INN-Spanish]Isbufyllinum [INN-Latin]Theophylline, 7-isobutyl-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione1,3-Dimethyl-7-isobutyl-xanthineUNII-9C8Z5F38D01,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Database identifiers
- CAS
90162-60-0- PubChem CID
- 65681
- DTXSID
DTXSID6046767- ChEMBL
CHEMBL1453416- UNII
- 9C8Z5F38D0
- Nikkaji
- J356.009K
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 344
Experimental & physicochemical properties
LogP1.28
Solubility>35.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 425 · 425.0±37.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 0.57 · 0.57±0.70(Predicted)
- FDA UNII
- 9 C8Z5F38D0 · 9C8Z5F38D0
Chemistry & industry
Applications
UsesIsbufylline is a Phosphodiesterase inhibitor. Isbufylline is orally available. Isbufylline can be used in the research of respiratory diseases and inflammation such as asthma and pneumonia.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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