2-[(7-benzyl-6-oxo-6,7-dihydro-1H-purin-2-yl)amino]acetic acid

• ChemBase ID: 192699
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: c12c(c(=O)[nH]c(n1)NCC(=O)O)n(cn2)Cc1ccccc1
• Canonical SMILES: OC(=O)CNc1nc2ncn(c2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C14H13N5O3/c20-10(21)6-15-14-17-12-11(13(22)18-14)19(8-16-12)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,20,21)(H2,15,17,18,22)
• InChIKey: VXXSXYHFGZNJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-benzyl-6-oxo-6,7-dihydro-1H-purin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(7-benzyl-6-oxo-1H-purin-2-yl)amino]acetic acid

Database IDs

• PubChem SID: 164248609
• PubChem CID: 750099

CALCULATED PROPERTIES

• Acid pKa: 3.2166731
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6653261
• LogD (pH = 7.4): -2.8460064
• Log P: 0.59679216
• Molar Refractivity: 79.703 cm^3
• Polarizability: 28.600655 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds