2-(3,7-dibenzyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid

• ChemBase ID: 233051
• Molecular Formular: C21H18N4O4
• Molecular Mass: 390.39202
• Monoisotopic Mass: 390.13280508
• SMILES: c12n(c(=O)n(c(=O)c1n(cn2)Cc1ccccc1)CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)Cn1c(=O)c2n(cnc2n(c1=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H18N4O4/c26-17(27)13-25-20(28)18-19(22-14-23(18)11-15-7-3-1-4-8-15)24(21(25)29)12-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,26,27)
• InChIKey: SBPCVHSIKOVVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03951046
• PubChem SID: 164288961
• PubChem CID: 3609870

CALCULATED PROPERTIES

• Acid pKa: 3.4043572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2978502
• LogD (pH = 7.4): -1.0205334
• Log P: 2.381284
• Molar Refractivity: 105.141 cm^3
• Polarizability: 39.324406 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%