3-[(2E)-but-2-en-1-yl]-1,6,7-trimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 219069
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c12c(nc3n1c(c([nH]3)C)C)n(c(=O)n(c2=O)C/C=C/C)C
• Canonical SMILES: C/C=C/Cn1c(=O)n(C)c2c(c1=O)n1c(n2)[nH]c(c1C)C
• InChI: InChI=1S/C14H17N5O2/c1-5-6-7-18-12(20)10-11(17(4)14(18)21)16-13-15-8(2)9(3)19(10)13/h5-6H,7H2,1-4H3,(H,15,16)/b6-5+
• InChIKey: AORGSSJBFUDJMH-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-but-2-en-1-yl]-1,6,7-trimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 3-[(2E)-but-2-en-1-yl]-1,6,7-trimethyl-8H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164274979
• PubChem CID: 16408992

CALCULATED PROPERTIES

• Acid pKa: 16.33451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53589296
• LogD (pH = 7.4): 0.53589994
• Log P: 0.5359
• Molar Refractivity: 92.3161 cm^3
• Polarizability: 28.696552 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds