7-[(2E)-but-2-en-1-yl]-3-methyl-8-(methylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 181136
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)C/C=C/C)NC
• Canonical SMILES: C/C=C/Cn1c(NC)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C11H15N5O2/c1-4-5-6-16-7-8(13-10(16)12-2)15(3)11(18)14-9(7)17/h4-5H,6H2,1-3H3,(H,12,13)(H,14,17,18)/b5-4+
• InChIKey: AVZGKHQFCUMIPZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237046
• PubChem CID: 5761227

CALCULATED PROPERTIES

• Acid pKa: 9.490134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5055457
• LogD (pH = 7.4): 0.5021168
• Log P: 0.5055913
• Molar Refractivity: 69.4378 cm^3
• Polarizability: 24.322542 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 1:5
• Classification: Derivatives & analogs of Natural Compounds