2-{8-[(4-methoxyphenyl)methyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetic acid

• ChemBase ID: 222768
• Molecular Formular: C19H19N5O5
• Molecular Mass: 397.38466
• Monoisotopic Mass: 397.13861873
• SMILES: c12c(nc3n1cc(n3Cc1ccc(cc1)OC)C)n(c(=O)n(c2=O)CC(=O)O)C
• Canonical SMILES: COc1ccc(cc1)Cn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)CC(=O)O
• InChI: InChI=1S/C19H19N5O5/c1-11-8-23-15-16(21(2)19(28)24(17(15)27)10-14(25)26)20-18(23)22(11)9-12-4-6-13(29-3)7-5-12/h4-8H,9-10H2,1-3H3,(H,25,26)
• InChIKey: YBYTVMQBKAAZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(4-methoxyphenyl)methyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetic acid
• IUPAC Traditional name: {8-[(4-methoxyphenyl)methyl]-1,7-dimethyl-2,4-dioxoimidazo[1,2-g]purin-3-yl}acetic acid

Database IDs

• PubChem SID: 164278678
• PubChem CID: 45490459

CALCULATED PROPERTIES

• Acid pKa: 3.3230848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4251598
• LogD (pH = 7.4): -2.792696
• Log P: 0.7418
• Molar Refractivity: 114.3873 cm^3
• Polarizability: 37.969532 Å^3
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds