N-(1-hydroxy-3-phenylpropan-2-yl)-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase ID: 220889
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NC(Cc1ccccc1)CO
• Canonical SMILES: OCC(Cc1ccccc1)NC(=O)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H20N6O2/c24-9-13(8-12-4-2-1-3-5-12)23-14(25)6-7-18-16-15-17(20-10-19-15)22-11-21-16/h1-5,10-11,13,24H,6-9H2,(H,23,25)(H2,18,19,20,21,22)
• InChIKey: OLLVHRIVKIQWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-3-phenylpropan-2-yl)-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC Traditional name: N-(1-hydroxy-3-phenylpropan-2-yl)-3-(9H-purin-6-ylamino)propanamide

Database IDs

• PubChem SID: 164276799
• PubChem CID: 42648690

CALCULATED PROPERTIES

• Acid pKa: 9.871546
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.1444285
• LogD (pH = 7.4): 0.27961537
• Log P: 0.28522024
• Molar Refractivity: 94.9257 cm^3
• Polarizability: 35.82225 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds