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

• ChemBase ID: 220678
• Molecular Formular: C20H19N5O4
• Molecular Mass: 393.39596
• Monoisotopic Mass: 393.14370411
• SMILES: c12c(nc3n1cc(n3CC(=O)O)C)n(c(=O)n(c2=O)C/C=C/c1ccccc1)C
• Canonical SMILES: OC(=O)Cn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H19N5O4/c1-13-11-25-16-17(21-19(25)24(13)12-15(26)27)22(2)20(29)23(18(16)28)10-6-9-14-7-4-3-5-8-14/h3-9,11H,10,12H2,1-2H3,(H,26,27)/b9-6+
• InChIKey: JFNXJAFMIOZCBZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276588
• PubChem CID: 42506700

CALCULATED PROPERTIES

• Acid pKa: 3.4805002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23963822
• LogD (pH = 7.4): -1.7082425
• Log P: 1.775
• Molar Refractivity: 118.2427 cm^3
• Polarizability: 38.972073 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