4-[(9H-purin-6-yl)amino]butanoic acid

• ChemBase ID: 185231
• Molecular Formular: C9H11N5O2
• Molecular Mass: 221.21594
• Monoisotopic Mass: 221.09127462
• SMILES: c12c([nH]cn1)ncnc2NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C9H11N5O2/c15-6(16)2-1-3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,1-3H2,(H,15,16)(H2,10,11,12,13,14)
• InChIKey: JDWUZDMRFMRTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9H-purin-6-yl)amino]butanoic acid
• IUPAC Traditional name: 4-(9H-purin-6-ylamino)butanoic acid

Database IDs

• PubChem SID: 164241141
• PubChem CID: 3840050

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.9379752
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8721888
• LogD (pH = 7.4): -3.3861327
• Log P: -1.6016848
• Molar Refractivity: 57.6317 cm^3
• Polarizability: 21.292809 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds