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

• ChemBase ID: 13572
• Molecular Formular: C10H11N3O5
• Molecular Mass: 253.21144
• Monoisotopic Mass: 253.06987047
• SMILES: n1(c(=O)n(c2c(c1=O)C(C(=O)N2)CC(=O)O)C)C
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C10H11N3O5/c1-12-7-6(9(17)13(2)10(12)18)4(3-5(14)15)8(16)11-7/h4H,3H2,1-2H3,(H,11,16)(H,14,15)
• InChIKey: COPXXGSWRBNVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3-dimethyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {1,3-dimethyl-2,4,6-trioxo-5H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• Synonyms: (1,3-Dimethyl-2,4,6-trioxo-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)-acetic acid; 2-(1,3-dimethyl-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: MFCD03821448
• PubChem SID: 160976879
• PubChem CID: 3154255

CALCULATED PROPERTIES

• Acid pKa: 3.9299781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2566216
• LogD (pH = 7.4): -4.8829
• Log P: -1.6797553
• Molar Refractivity: 66.9632 cm^3
• Polarizability: 21.88195 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds