1-methyl-7-phenyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione

• ChemBase ID: 226286
• Molecular Formular: C14H10N4O3
• Molecular Mass: 282.2542
• Monoisotopic Mass: 282.0752902
• SMILES: c12c(n3c(n1)oc(c3)c1ccccc1)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n1cc(oc1n2)c1ccccc1)C
• InChI: InChI=1S/C14H10N4O3/c1-17-11-10(12(19)16-13(17)20)18-7-9(21-14(18)15-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,19,20)
• InChIKey: YDFMBLLAQDXDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-7-phenyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione
• IUPAC Traditional name: 1-methyl-7-phenyl-3H-[1,3]oxazolo[3,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164282196
• PubChem CID: 776148

CALCULATED PROPERTIES

• Acid pKa: 9.061086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7944816
• LogD (pH = 7.4): 0.7852926
• Log P: 0.7946
• Molar Refractivity: 85.0521 cm^3
• Polarizability: 28.152523 Å^3
• Polar Surface Area: 79.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds