3-butyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 232276
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(cn2)CC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1ncn2CC(C)C
• InChI: InChI=1S/C13H20N4O2/c1-4-5-6-17-11-10(12(18)15-13(17)19)16(8-14-11)7-9(2)3/h8-9H,4-7H2,1-3H3,(H,15,18,19)
• InChIKey: BPVZWSXAQGXGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-butyl-7-(2-methylpropyl)-1H-purine-2,6-dione
• Synonyms: 3-Butyl-7-isobutyl-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD04612990
• PubChem SID: 164288186
• PubChem CID: 4998376

CALCULATED PROPERTIES

• Acid pKa: 9.266624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7988069
• LogD (pH = 7.4): 1.7930834
• Log P: 1.7988806
• Molar Refractivity: 72.5523 cm^3
• Polarizability: 26.993256 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.372

Product Information

• Purity: 95%