1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 263049
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(n2C)C(=O)O
• Canonical SMILES: O=c1c2cc(n(c2n(c(=O)n1C)C)C)C(=O)O
• InChI: InChI=1S/C10H11N3O4/c1-11-6(9(15)16)4-5-7(11)12(2)10(17)13(3)8(5)14/h4H,1-3H3,(H,15,16)
• InChIKey: CHYABWIHAJLDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11203770
• PubChem SID: 164318959
• PubChem CID: 29079012

CALCULATED PROPERTIES

• Acid pKa: 3.3818214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.299822
• LogD (pH = 7.4): -3.6023142
• Log P: -0.19487508
• Molar Refractivity: 57.8312 cm^3
• Polarizability: 21.16681 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%