2-{1-methyl-2,4-dioxo-9-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl}acetic acid

• ChemBase ID: 201028
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c12c(n3c(n1)N(c1ccccc1)CCC3)c(=O)n(c(=O)n2C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(C)c2c(c1=O)n1CCCN(c1n2)c1ccccc1
• InChI: InChI=1S/C17H17N5O4/c1-19-14-13(15(25)22(17(19)26)10-12(23)24)21-9-5-8-20(16(21)18-14)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,23,24)
• InChIKey: FRMCMQMEQOUIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-2,4-dioxo-9-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl}acetic acid
• IUPAC Traditional name: {1-methyl-2,4-dioxo-9-phenyl-6H,7H,8H-pyrimido[1,2-g]purin-3-yl}acetic acid

Database IDs

• PubChem SID: 164256938
• PubChem CID: 3444013

CALCULATED PROPERTIES

• Acid pKa: 3.198324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1102678
• LogD (pH = 7.4): -2.2771175
• Log P: 1.1686244
• Molar Refractivity: 91.6684 cm^3
• Polarizability: 33.91416 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds