3-(3,7-dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

• ChemBase ID: 255112
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCC(=O)O)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CCCC)CCC(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-3-5-9-19-11(7-8-12(21)22)17-14-13(19)15(23)18-16(24)20(14)10-6-4-2/h3-10H2,1-2H3,(H,21,22)(H,18,23,24)
• InChIKey: NGYGSIFVWFYKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,7-dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid
• IUPAC Traditional name: 3-(3,7-dibutyl-2,6-dioxo-1H-purin-8-yl)propanoic acid
• Synonyms: 3-(3,7-dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

Database IDs

• MDL Number: MFCD09971433
• PubChem SID: 164311022
• PubChem CID: 28819146

CALCULATED PROPERTIES

• Acid pKa: 3.9069781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22735602
• LogD (pH = 7.4): -1.3895028
• Log P: 1.8264039
• Molar Refractivity: 88.0157 cm^3
• Polarizability: 33.098236 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%