2-{1-butyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid

• ChemBase ID: 230966
• Molecular Formular: C13H17N3O5
• Molecular Mass: 295.29118
• Monoisotopic Mass: 295.11682066
• SMILES: c12c(c(=O)n(c(=O)n1CCCC)C)C(C(=O)N2)CC(=O)O
• Canonical SMILES: CCCCn1c2NC(=O)C(c2c(=O)n(c1=O)C)CC(=O)O
• InChI: InChI=1S/C13H17N3O5/c1-3-4-5-16-10-9(12(20)15(2)13(16)21)7(6-8(17)18)11(19)14-10/h7H,3-6H2,1-2H3,(H,14,19)(H,17,18)
• InChIKey: XBWXLGKVOUZYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-butyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {1-butyl-3-methyl-2,4,6-trioxo-5H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• Synonyms: (1-Butyl-3-methyl-2,4,6-trioxo-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD03964604
• PubChem SID: 164286876
• PubChem CID: 3677892

CALCULATED PROPERTIES

• Acid pKa: 3.9994233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8659445
• LogD (pH = 7.4): -3.520545
• Log P: -0.3558563
• Molar Refractivity: 80.8368 cm^3
• Polarizability: 27.313822 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.23

Product Information

• Purity: 95%