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

• ChemBase ID: 222897
• Molecular Formular: C12H13N5O4
• Molecular Mass: 291.26272
• Monoisotopic Mass: 291.09675392
• SMILES: c12nc3c(n1cc(n2CC(=O)OC)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: COC(=O)Cn1c(C)cn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C12H13N5O4/c1-6-4-17-8-9(15(2)12(20)14-10(8)19)13-11(17)16(6)5-7(18)21-3/h4H,5H2,1-3H3,(H,14,19,20)
• InChIKey: CGQFYCSMPYEBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278807
• PubChem CID: 45490553

CALCULATED PROPERTIES

• Acid pKa: 9.109434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99700844
• LogD (pH = 7.4): -1.0052363
• Log P: -0.9969
• Molar Refractivity: 83.1839 cm^3
• Polarizability: 26.266724 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds