1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 185847
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H14N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6H,1,5H2,2-4H3
• InChIKey: RSXQUXVNTVPOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)purine-2,6-dione

Database IDs

• PubChem SID: 164241757
• PubChem CID: 315925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42896536
• LogD (pH = 7.4): 0.4289655
• Log P: 0.4289655
• Molar Refractivity: 63.2759 cm^3
• Polarizability: 23.161427 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds