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

• ChemBase ID: 226326
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c12nc3c(n1CC(CN2c1ccc(cc1)O)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: CC1CN(c2ccc(cc2)O)c2n(C1)c1c(=O)[nH]c(=O)n(c1n2)C
• InChI: InChI=1S/C16H17N5O3/c1-9-7-20(10-3-5-11(22)6-4-10)15-17-13-12(21(15)8-9)14(23)18-16(24)19(13)2/h3-6,9,22H,7-8H2,1-2H3,(H,18,23,24)
• InChIKey: SCNZYEJJQYNQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282236
• PubChem CID: 43981294

CALCULATED PROPERTIES

• Acid pKa: 9.384775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6426672
• LogD (pH = 7.4): 1.6382902
• Log P: 1.6427232
• Molar Refractivity: 87.0844 cm^3
• Polarizability: 32.11033 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