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

• ChemBase ID: 218899
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12c(nc3n1c(c(n3CCO)C)C)n(c(=O)n(c2=O)CC(=C)C)C
• Canonical SMILES: OCCn1c2nc3c(n2c(c1C)C)c(=O)n(c(=O)n3C)CC(=C)C
• InChI: InChI=1S/C16H21N5O3/c1-9(2)8-20-14(23)12-13(18(5)16(20)24)17-15-19(6-7-22)10(3)11(4)21(12)15/h22H,1,6-8H2,2-5H3
• InChIKey: YMIZGVUQWMLRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274809
• PubChem CID: 16408839

CALCULATED PROPERTIES

• Acid pKa: 15.449466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15850526
• LogD (pH = 7.4): -0.15850008
• Log P: -0.1585
• Molar Refractivity: 102.1136 cm^3
• Polarizability: 32.942226 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds