(2R,3R,4S,5R)-2-(2-azido-6-iodo-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 161028
• Molecular Formular: C10H10IN7O4
• Molecular Mass: 419.13537
• Monoisotopic Mass: 418.98389984
• SMILES: n1c(nc2c(c1I)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N=[N+]=[N-]
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N=[N+]=[N-])nc2I
• InChI: InChI=1S/C10H10IN7O4/c11-7-4-8(15-10(14-7)16-17-12)18(2-13-4)9-6(21)5(20)3(1-19)22-9/h2-3,5-6,9,19-21H,1H2/t3-,5-,6-,9-/m1/s1
• InChIKey: UOWNPQVAMKIPHL-UUOKFMHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-(2-azido-6-iodo-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-(2-azido-6-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 2-Azido-6-iodoadenosine; 2-Azido-6-iodo-9H-purine-β-D-ribofuranoside

Database IDs

• PubChem SID: 162255163
• PubChem CID: 71313589

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.09014625
• LogD (pH = 7.4): 0.09014277
• Log P: 0.20419225
• Molar Refractivity: 81.4859 cm^3
• Polarizability: 31.287169 Å^3
• Polar Surface Area: 142.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A850250

A derivative of 2-azidoadenosine.