3-methyl-8-(methylamino)-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 187479
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c12c(n(c(n1)NC)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CNc1nc2c(n1CC(=C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C11H15N5O2/c1-6(2)5-16-7-8(13-10(16)12-3)15(4)11(18)14-9(7)17/h1,5H2,2-4H3,(H,12,13)(H,14,17,18)
• InChIKey: LWNJHYOPONACQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-(methylamino)-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-methyl-8-(methylamino)-7-(2-methylprop-2-en-1-yl)-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164243389
• PubChem CID: 776808

CALCULATED PROPERTIES

• Acid pKa: 9.489803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3622719
• LogD (pH = 7.4): 0.35884044
• Log P: 0.36231756
• Molar Refractivity: 68.0463 cm^3
• Polarizability: 24.322527 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds