4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoic acid

• ChemBase ID: 239629
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
• InChIKey: KCQMWMWEALWVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoic acid
• IUPAC Traditional name: 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoic acid
• Synonyms: 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid

Database IDs

• CAS Number: 52083-48-4
• MDL Number: MFCD06357903
• PubChem SID: 164295539
• PubChem CID: 104071

CALCULATED PROPERTIES

• Acid pKa: 3.7585762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2842183
• LogD (pH = 7.4): -3.8229134
• Log P: -0.5419883
• Molar Refractivity: 65.3702 cm^3
• Polarizability: 24.074614 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.075

Product Information

• Purity: 95%