2-[(7-benzyl-6-oxo-6,7-dihydro-1H-purin-2-yl)amino]-3-methylbutanoic acid

• ChemBase ID: 191664
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12c(c(=O)[nH]c(n1)NC(C(=O)O)C(C)C)n(cn2)Cc1ccccc1
• Canonical SMILES: CC(C(C(=O)O)Nc1nc2ncn(c2c(=O)[nH]1)Cc1ccccc1)C
• InChI: InChI=1S/C17H19N5O3/c1-10(2)12(16(24)25)19-17-20-14-13(15(23)21-17)22(9-18-14)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,24,25)(H2,19,20,21,23)
• InChIKey: VQRPQVRDYIUZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-benzyl-6-oxo-6,7-dihydro-1H-purin-2-yl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(7-benzyl-6-oxo-1H-purin-2-yl)amino]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164247574
• PubChem CID: 2841584

CALCULATED PROPERTIES

• Acid pKa: 3.479176
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.040998407
• LogD (pH = 7.4): -1.328809
• Log P: 2.0530517
• Molar Refractivity: 93.1925 cm^3
• Polarizability: 34.08484 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds