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

• ChemBase ID: 182287
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: c12c(n(c(n1)NC)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CNc1nc2c(n1CCC(C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H19N5O2/c1-7(2)5-6-17-8-9(14-11(17)13-3)16(4)12(19)15-10(8)18/h7H,5-6H2,1-4H3,(H,13,14)(H,15,18,19)
• InChIKey: FDEFBFUPANPFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238197
• PubChem CID: 823473

CALCULATED PROPERTIES

• Acid pKa: 9.495804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9985794
• LogD (pH = 7.4): 0.995195
• Log P: 0.99862456
• Molar Refractivity: 73.0238 cm^3
• Polarizability: 26.323145 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds