4-{1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl}benzamide

• ChemBase ID: 225323
• Molecular Formular: C16H14N6O3
• Molecular Mass: 338.32076
• Monoisotopic Mass: 338.11273834
• SMILES: c12nc3c(n1cc(n2c1ccc(C(=O)N)cc1)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: NC(=O)c1ccc(cc1)n1c(C)cn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C16H14N6O3/c1-8-7-21-11-13(20(2)16(25)19-14(11)24)18-15(21)22(8)10-5-3-9(4-6-10)12(17)23/h3-7H,1-2H3,(H2,17,23)(H,19,24,25)
• InChIKey: OKNCIGHNSKPCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl}benzamide
• IUPAC Traditional name: 4-{1,7-dimethyl-2,4-dioxo-3H-imidazo[1,2-g]purin-8-yl}benzamide

Database IDs

• PubChem SID: 164281233
• PubChem CID: 42109055

CALCULATED PROPERTIES

• Acid pKa: 9.1072855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65750825
• LogD (pH = 7.4): -0.66577727
• Log P: -0.6574
• Molar Refractivity: 111.5055 cm^3
• Polarizability: 32.936657 Å^3
• Polar Surface Area: 114.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds