2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetic acid

• ChemBase ID: 232490
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: n1(c2c(c(=O)n(c1=O)CC(=O)O)n(cn2)CCOC)Cc1ccccc1
• Canonical SMILES: COCCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C17H18N4O5/c1-26-8-7-19-11-18-15-14(19)16(24)21(10-13(22)23)17(25)20(15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,22,23)
• InChIKey: NLZFHSVWGQTEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetic acid
• IUPAC Traditional name: [3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetic acid
• Synonyms: [3-benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD04624255
• PubChem SID: 164288400
• PubChem CID: 3791922

CALCULATED PROPERTIES

• Acid pKa: 3.2831893
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5889987
• LogD (pH = 7.4): -2.81978
• Log P: 0.6098353
• Molar Refractivity: 91.5719 cm^3
• Polarizability: 34.20399 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.098

Product Information

• Purity: 95%