3-benzyl-5-methyl-2,4-dioxo-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 115595
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: c12c(c(cn2C)C(=O)O)[nH]c(=O)n(c1=O)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c2c(cn(c2c(=O)n1Cc1ccccc1)C)C(=O)O
• InChI: InChI=1S/C15H13N3O4/c1-17-8-10(14(20)21)11-12(17)13(19)18(15(22)16-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,22)(H,20,21)
• InChIKey: ZRFWWEKECAVICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-methyl-2,4-dioxo-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• Synonyms: 3-benzyl-5-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11986685
• PubChem SID: 162101451
• PubChem CID: 33677896

CALCULATED PROPERTIES

• Acid pKa: 3.730937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1073221
• LogD (pH = 7.4): -0.41667482
• Log P: 2.876241
• Molar Refractivity: 80.0746 cm^3
• Polarizability: 28.80147 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.80806

Product Information

• Purity: 95+%