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

• ChemBase ID: 232520
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12n(c(=O)n(c(=O)c1n(cn2)CC(C)C)CC(=O)O)Cc1ccccc1
• Canonical SMILES: CC(Cn1cnc2c1c(=O)n(c(=O)n2Cc1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C18H20N4O4/c1-12(2)8-20-11-19-16-15(20)17(25)22(10-14(23)24)18(26)21(16)9-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,23,24)
• InChIKey: AYLCKDHANSZWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624238
• PubChem SID: 164288430
• PubChem CID: 3867252

CALCULATED PROPERTIES

• Acid pKa: 3.5457804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.046529125
• LogD (pH = 7.4): -1.4600947
• Log P: 1.901114
• Molar Refractivity: 94.2726 cm^3
• Polarizability: 35.290916 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%