4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)butanoic acid

• ChemBase ID: 131198
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C11H14N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h3-5H2,1-2H3,(H,12,13)(H,16,17)
• InChIKey: NGBYKZGOXFIONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)butanoic acid
• IUPAC Traditional name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoic acid
• Synonyms: Theophylline-8-butanoic acid; 8-(3-Carboxypropyl)-1,3-dimethylxanthine

Database IDs

• CAS Number: 5438-71-1
• MDL Number: MFCD00055595
• PubChem SID: 162225476
• PubChem CID: 95036

CALCULATED PROPERTIES

• Acid pKa: 3.5811782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2949324
• LogD (pH = 7.4): -3.9728072
• Log P: -0.3768255
• Molar Refractivity: 64.8695 cm^3
• Polarizability: 24.074549 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XH5060000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C