N-(2-hydroxyethyl)-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase ID: 220932
• Molecular Formular: C10H14N6O2
• Molecular Mass: 250.25716
• Monoisotopic Mass: 250.11782372
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C10H14N6O2/c17-4-3-11-7(18)1-2-12-9-8-10(14-5-13-8)16-6-15-9/h5-6,17H,1-4H2,(H,11,18)(H2,12,13,14,15,16)
• InChIKey: CUMHMQFVNFZPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276842
• PubChem CID: 42507032

CALCULATED PROPERTIES

• Acid pKa: 9.871547
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9284729
• LogD (pH = 7.4): -1.793286
• Log P: -1.7876812
• Molar Refractivity: 65.8879 cm^3
• Polarizability: 24.450462 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds