Basic information
- CAS
2850-37-5- Standard SMILES
Cn1c(=O)[nH]c2nc(-c3ccccc3)[nH]c2c1=O- InChIKey
UOOOWRVLSKCKGJ-UHFFFAOYSA-N- Molecular formula
- C12H10N4O2
- Average molar mass
- 242.23 g/mol
- Monoisotopic mass
- 242.08037557
Names & identifiers
- Preferred name
- 1-Methyl-8-phenyl-3,7-dihydropurine-2,6-dione
- IUPAC
- 1-methyl-8-phenyl-3,7-dihydropurine-2,6-dione
- English name
- 1-Methyl-8-phenyl-1H-purine-2,6(3H,7H)-dione
- Molecular formula
- C12H10N4O2
- Molecular weight
- 242.23
Names & synonyms
2850-37-5CHEMBL90691-Methyl-8-phenyl-1H-purine-2,6(3H,7H)-dione1-methyl-8-phenyl-3,9-dihydro-1H-purine-2,6-dioneNSC-2827361-methyl-8-phenyl-1H-purine-2,6(3H,9H)-dione1-methyl-8-phenyl-3,9-dihydro-purine-2,6-dione1-methyl-8-phenylxanthine1-Methyl-8-phenyl-3,7-dihydro-purine-2,6-dioneNSC282736CBMicro_0297628-Phenyl-1-methylxanthine
Show more names
1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-8-phenyl-
Cambridge id 57338761-methyl-8-phenyl-3,7-dihydropurine-2,6-dioneOprea1_215826Oprea1_619029SCHEMBL5159203A7M692XBVSCHEMBL13977442DTXSID40314411
Database identifiers
- CAS
2850-37-5- PubChem CID
- 323342
- DTXSID
DTXSID40314411- ChEMBL
CHEMBL9069- UNII
- 3A7M692XBV
- Nikkaji
- J80.576I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Melting point
- 360 °C · >360 °C
- Density
- 1.398 · 1.398±0.06 g/cm3(Predicted)
- pka
- 7.46 · 7.46±0.70(Predicted)
- FDA UNII
- 3 A7M692XBV · 3A7M692XBV
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…