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

• ChemBase ID: 181770
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c12c([nH]cn1)ncnc2NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H15N5O2/c17-8(18)4-2-1-3-5-12-10-9-11(14-6-13-9)16-7-15-10/h6-7H,1-5H2,(H,17,18)(H2,12,13,14,15,16)
• InChIKey: OAMAZZRKJZQBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237680
• PubChem CID: 36017

CALCULATED PROPERTIES

• Acid pKa: 4.1377487
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.78605676
• LogD (pH = 7.4): -2.367004
• Log P: -0.5300114
• Molar Refractivity: 66.8337 cm^3
• Polarizability: 24.948782 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds