2-(6-amino-9H-purin-9-yl)(2H4)ethan-1-ol

• ChemBase ID: 160460
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c1(ncnc2c1ncn2CCO)N
• Canonical SMILES: OCCn1cnc2c1ncnc2N
• InChI: InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10)
• InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-9H-purin-9-yl)(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-(6-aminopurin-9-yl)(^2H₄)ethanol
• Synonyms: 9-(β-Hydroxyethyl)adenine-d4; NSC 51467-d4; [2-(6-Amino-9H-purin-9-yl)ethanol-d4

Database IDs

• PubChem SID: 162254595
• PubChem CID: 45038150

CALCULATED PROPERTIES

• Acid pKa: 15.444435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1485462
• LogD (pH = 7.4): -0.99971783
• Log P: -0.99743867
• Molar Refractivity: 47.7883 cm^3
• Polarizability: 17.680105 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A628912

Labelled Adenine derivative.

REFERENCES

• Barral, K., et al.: J. Med. Chem., 49, 7799 (2006)
• Lambertucci, C., et al.: Bioorg. Med. Chem., 17, 2812 (2006)