3-(4-methoxyphenyl)-5,9-dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

• ChemBase ID: 223674
• Molecular Formular: C15H14N6O3
• Molecular Mass: 326.31006
• Monoisotopic Mass: 326.11273834
• SMILES: n12c3c(n(c1nnc2c1ccc(cc1)OC)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: COc1ccc(cc1)c1nnc2n1c1n(C)c(=O)[nH]c(=O)c1n2C
• InChI: InChI=1S/C15H14N6O3/c1-19-10-12(22)16-15(23)20(2)13(10)21-11(17-18-14(19)21)8-4-6-9(24-3)7-5-8/h4-7H,1-3H3,(H,16,22,23)
• InChIKey: KEOOHCSYZDETDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5,9-dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5,9-dimethyl-7H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

Database IDs

• PubChem SID: 164279584
• PubChem CID: 16801851

CALCULATED PROPERTIES

• Acid pKa: 9.423003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.717352
• LogD (pH = 7.4): -0.7213698
• Log P: -0.7173
• Molar Refractivity: 107.9013 cm^3
• Polarizability: 31.743935 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds