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

• ChemBase ID: 231109
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: c12n(c(=O)n(c(=O)c1C(C(=O)N2)CC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1c(=O)n(c(=O)n2Cc1ccccc1)C
• InChI: InChI=1S/C16H15N3O5/c1-18-15(23)12-10(7-11(20)21)14(22)17-13(12)19(16(18)24)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,17,22)(H,20,21)
• InChIKey: NTANXJOWCZATGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {1-benzyl-3-methyl-2,4,6-trioxo-5H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• Synonyms: (1-Benzyl-3-methyl-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: MFCD03964578
• PubChem SID: 164287019
• PubChem CID: 3867243

CALCULATED PROPERTIES

• Acid pKa: 3.9594517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5037845
• LogD (pH = 7.4): -3.1425958
• Log P: 0.04471779
• Molar Refractivity: 91.5758 cm^3
• Polarizability: 31.311441 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%