2-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetic acid

• ChemBase ID: 285192
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: n1(c2c(c(=O)n(c1=O)C)ccn2CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1ccc2c1n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H11N3O4/c1-11-8-6(9(16)12(2)10(11)17)3-4-13(8)5-7(14)15/h3-4H,5H2,1-2H3,(H,14,15)
• InChIKey: LLKCIODTVWGFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetic acid
• IUPAC Traditional name: {1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl}acetic acid
• Synonyms: 2-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetic acid

Database IDs

• MDL Number: MFCD14280291
• PubChem SID: 180670723
• PubChem CID: 22421357

CALCULATED PROPERTIES

• Acid pKa: 3.5611598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2272806
• LogD (pH = 7.4): -3.6506782
• Log P: -0.2944758
• Molar Refractivity: 56.7821 cm^3
• Polarizability: 21.258295 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.076

Product Information

• Purity: 95%