8-(3-hydroxyphenyl)-1,7-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 225367
• Molecular Formular: C15H13N5O3
• Molecular Mass: 311.29542
• Monoisotopic Mass: 311.1018393
• SMILES: c12nc3c(n1cc(n2c1cc(O)ccc1)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: Oc1cccc(c1)n1c(C)cn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C15H13N5O3/c1-8-7-19-11-12(18(2)15(23)17-13(11)22)16-14(19)20(8)9-4-3-5-10(21)6-9/h3-7,21H,1-2H3,(H,17,22,23)
• InChIKey: WCUXYURPHKHGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-hydroxyphenyl)-1,7-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 8-(3-hydroxyphenyl)-1,7-dimethyl-3H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164281277
• PubChem CID: 18286993

CALCULATED PROPERTIES

• Acid pKa: 9.063204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40698045
• LogD (pH = 7.4): 0.39781576
• Log P: 0.4071
• Molar Refractivity: 104.408 cm^3
• Polarizability: 30.685106 Å^3
• Polar Surface Area: 91.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds