9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol

• ChemBase ID: 815856
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: C([C@@H]1CC[C@@H](O1)n1cnc2c(O)ncnc12)O
• Canonical SMILES: OC[C@@H]1CC[C@@H](O1)n1cnc2c1ncnc2O
• InChI: InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
• InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
• IUPAC Traditional name: 2',3' dideoxyinosine
• Synonyms: 2',3'-DIDEOXYINOSINE

Database IDs

• CAS Number: 69655-05-6

CALCULATED PROPERTIES

• Acid pKa: 11.677703
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.043686293
• LogD (pH = 7.4): 0.043664996
• Log P: 0.04368759
• Molar Refractivity: 58.1715 cm^3
• Polarizability: 22.693178 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%