4-[(2-amino-9H-purin-6-yl)amino]butanoic acid

• ChemBase ID: 227847
• Molecular Formular: C9H12N6O2
• Molecular Mass: 236.23058
• Monoisotopic Mass: 236.10217365
• SMILES: n1c2c(c(nc1N)NCCCC(=O)O)nc[nH]2
• Canonical SMILES: Nc1nc(NCCCC(=O)O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C9H12N6O2/c10-9-14-7(11-3-1-2-5(16)17)6-8(15-9)13-4-12-6/h4H,1-3H2,(H,16,17)(H4,10,11,12,13,14,15)
• InChIKey: QBKUWZLQMKVIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-9H-purin-6-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(2-amino-9H-purin-6-yl)amino]butanoic acid

Database IDs

• PubChem SID: 164283757
• PubChem CID: 71754966

CALCULATED PROPERTIES

• Acid pKa: 3.9897332
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.9068198
• LogD (pH = 7.4): -3.5491116
• Log P: -0.5136531
• Molar Refractivity: 62.2781 cm^3
• Polarizability: 22.451542 Å^3
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds