3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]propanoic acid

• ChemBase ID: 232763
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: c12c(n(c(n2)CCC(=O)O)CC(C)C)c(=O)[nH]c(=O)n1CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CC(C)C)CCC(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-4-5-8-19-14-13(15(23)18-16(19)24)20(9-10(2)3)11(17-14)6-7-12(21)22/h10H,4-9H2,1-3H3,(H,21,22)(H,18,23,24)
• InChIKey: LPQYOHUQOMNZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]propanoic acid
• IUPAC Traditional name: 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-1H-purin-8-yl]propanoic acid
• Synonyms: 3-(3-butyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

Database IDs

• MDL Number: MFCD05263168
• PubChem SID: 164288673
• PubChem CID: 3826920

CALCULATED PROPERTIES

• Acid pKa: 3.906839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.147626
• LogD (pH = 7.4): -1.4691755
• Log P: 1.746808
• Molar Refractivity: 87.8863 cm^3
• Polarizability: 33.098217 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%