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

• ChemBase ID: 115592
• Molecular Formular: C14H11N3O4
• Molecular Mass: 285.25484
• Monoisotopic Mass: 285.07495585
• SMILES: c12c(c(cn2C)C(=O)O)[nH]c(=O)n(c1=O)c1ccccc1
• Canonical SMILES: O=c1[nH]c2c(cn(c2c(=O)n1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C14H11N3O4/c1-16-7-9(13(19)20)10-11(16)12(18)17(14(21)15-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,21)(H,19,20)
• InChIKey: LSENDKDTGOWNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986682
• PubChem SID: 162101175
• PubChem CID: 33677884

CALCULATED PROPERTIES

• Acid pKa: 3.7303615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39023915
• LogD (pH = 7.4): -1.134442
• Log P: 2.1597264
• Molar Refractivity: 75.2396 cm^3
• Polarizability: 27.143814 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.67406

Product Information

• Purity: 95+%