4-[(9H-purin-6-yl)amino]butan-1-ol

• ChemBase ID: 183249
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: c12c([nH]cn1)ncnc2NCCCCO
• Canonical SMILES: OCCCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C9H13N5O/c15-4-2-1-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6,15H,1-4H2,(H2,10,11,12,13,14)
• InChIKey: LSGKQCUJZSYQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9H-purin-6-yl)amino]butan-1-ol
• IUPAC Traditional name: adenine,N6-4-hydroxybutyl

Database IDs

• PubChem SID: 164239159
• PubChem CID: 1761095

CALCULATED PROPERTIES

• Acid pKa: 9.871787
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48369274
• LogD (pH = 7.4): -0.34772024
• Log P: -0.34208825
• Molar Refractivity: 57.895 cm^3
• Polarizability: 21.344208 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds