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

• ChemBase ID: 220649
• Molecular Formular: C15H17N5O4
• Molecular Mass: 331.32658
• Monoisotopic Mass: 331.12805405
• SMILES: c12c(nc3n1cc(n3CC(=O)O)C)n(c(=O)n(c2=O)C/C=C/C)C
• Canonical SMILES: C/C=C/Cn1c(=O)n(C)c2c(c1=O)n1cc(n(c1n2)CC(=O)O)C
• InChI: InChI=1S/C15H17N5O4/c1-4-5-6-18-13(23)11-12(17(3)15(18)24)16-14-19(8-10(21)22)9(2)7-20(11)14/h4-5,7H,6,8H2,1-3H3,(H,21,22)/b5-4+
• InChIKey: BTHZRHMTJDSBJN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276559
• PubChem CID: 42506663

CALCULATED PROPERTIES

• Acid pKa: 3.4805005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7049379
• LogD (pH = 7.4): -3.1735425
• Log P: 0.3097
• Molar Refractivity: 98.1477 cm^3
• Polarizability: 31.232214 Å^3
• Polar Surface Area: 100.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds