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

• ChemBase ID: 220816
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: c12c(nc3n1cc(n3CC(=O)O)C)n(c(=O)n(c2=O)CCc1ccccc1)C
• Canonical SMILES: OC(=O)Cn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)CCc1ccccc1
• InChI: InChI=1S/C19H19N5O4/c1-12-10-24-15-16(20-18(24)23(12)11-14(25)26)21(2)19(28)22(17(15)27)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)
• InChIKey: AQGLDCWMLUMROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276726
• PubChem CID: 42506880

CALCULATED PROPERTIES

• Acid pKa: 3.4478312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8001164
• LogD (pH = 7.4): -2.248719
• Log P: 1.2462
• Molar Refractivity: 112.6791 cm^3
• Polarizability: 37.32066 Å^3
• Polar Surface Area: 100.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds