3-[(9H-purin-6-yl)amino]propan-1-ol

• ChemBase ID: 221988
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: c12c([nH]cn1)ncnc2NCCCO
• Canonical SMILES: OCCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H11N5O/c14-3-1-2-9-7-6-8(11-4-10-6)13-5-12-7/h4-5,14H,1-3H2,(H2,9,10,11,12,13)
• InChIKey: YXGQACHFARCQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9H-purin-6-yl)amino]propan-1-ol
• IUPAC Traditional name: adenine,N6-3-hydroxypropyl

Database IDs

• PubChem SID: 164277898
• PubChem CID: 590629

CALCULATED PROPERTIES

• Acid pKa: 9.871756
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0009183
• LogD (pH = 7.4): -0.8650783
• Log P: -0.85945094
• Molar Refractivity: 53.2504 cm^3
• Polarizability: 19.510971 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds