[2-(6-amino-9H-purin-9-yl)ethyl](2-hydroxyethyl)dimethylazanium chloride

• ChemBase ID: 199123
• Molecular Formular: C11H19ClN6O
• Molecular Mass: 286.76116
• Monoisotopic Mass: 286.13088694
• SMILES: c12ncn(c1ncnc2N)CC[N+](CCO)(C)C.[Cl-]
• Canonical SMILES: OCC[N+](CCn1cnc2c1ncnc2N)(C)C.[Cl-]
• InChI: InChI=1S/C11H19N6O.ClH/c1-17(2,5-6-18)4-3-16-8-15-9-10(12)13-7-14-11(9)16;/h7-8,18H,3-6H2,1-2H3,(H2,12,13,14);1H/q+1;/p-1
• InChIKey: PTJGXGQEPSSFSZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(6-amino-9H-purin-9-yl)ethyl](2-hydroxyethyl)dimethylazanium chloride
• IUPAC Traditional name: [2-(6-aminopurin-9-yl)ethyl](2-hydroxyethyl)dimethylazanium chloride

Database IDs

• PubChem SID: 164255033
• PubChem CID: 44664720

CALCULATED PROPERTIES

• Acid pKa: 13.968261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2862
• LogD (pH = 7.4): -5.1433005
• Log P: -5.141131
• Molar Refractivity: 81.721 cm^3
• Polarizability: 26.409487 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds