9-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione

• ChemBase ID: 225278
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c12nc3n(c1c(=O)[nH]c(=O)n2C)CCCN3c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1CCCn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C15H15N5O3/c1-18-12-11(13(22)17-15(18)23)20-8-2-7-19(14(20)16-12)9-3-5-10(21)6-4-9/h3-6,21H,2,7-8H2,1H3,(H,17,22,23)
• InChIKey: MZEDXRUTSUWUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 9-(4-hydroxyphenyl)-1-methyl-3H,6H,7H,8H-pyrimido[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164281188
• PubChem CID: 42589798

CALCULATED PROPERTIES

• Acid pKa: 9.385316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1633437
• LogD (pH = 7.4): 1.1589721
• Log P: 1.1633997
• Molar Refractivity: 82.668 cm^3
• Polarizability: 30.282995 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds