Basic information
- CAS
72702-76-2- Standard SMILES
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2-c1ccccc1- InChIKey
IUBYSRVXJPSEMI-UHFFFAOYSA-N- Molecular formula
- C13H12N4O2
- Average molar mass
- 256.26 g/mol
- Monoisotopic mass
- 256.09602564
Overview
inhibits IgE-mediated histamine release from human leukocytes; structure given in first source
Names & identifiers
- Preferred name
- 3,7-Dihydro-1,8-dimethyl-3-phenyl-1H-purine-2,6-dione
- IUPAC
- 1,8-dimethyl-3-phenyl-7H-purine-2,6-dione
Names & synonyms
3,7-Dihydro-1,8-dimethyl-3-phenyl-1H-purine-2,6-dione72702-76-21H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-3-phenyl-DTXSID50223005RefChem:91851DTXCID10145496D-4026D 40261,8-Dimethyl-3-phenylxanthine1,8-dimethyl-3-phenyl-3,7-dihydro-1h-purine-2,6-dioneXanthine, 1,8-dimethyl-3-phenyl-CBE4WPY5B4
Show more names
SCHEMBL114802353,9-Dihydro-1,8-dimethyl-3-phenyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,9-dihydro-1,8-dimethyl-3-phenyl-
Database identifiers
- CAS
72702-76-2- PubChem CID
- 166294
- DTXSID
DTXSID50223005- UNII
- CBE4WPY5B4
- Nikkaji
- J394.794G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 394
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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