[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(4-cyano-5-iodo-1H-imidazol-1-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 171704
• Molecular Formular: C15H16IN3O7
• Molecular Mass: 477.20791
• Monoisotopic Mass: 477.00329787
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c(c(nc1)C#N)I)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: N#Cc1ncn(c1I)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C15H16IN3O7/c1-7(20)23-5-11-12(24-8(2)21)13(25-9(3)22)15(26-11)19-6-18-10(4-17)14(19)16/h6,11-13,15H,5H2,1-3H3/t11-,12-,13-,15-/m1/s1
• InChIKey: ZCKJMOSDZVYMCR-RGCMKSIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(4-cyano-5-iodo-1H-imidazol-1-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(4-cyano-5-iodoimidazol-1-yl)oxolan-2-yl]methyl acetate
• Synonyms: 5-Iodo-1-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)-imidazo-4-carbonitrile

Database IDs

• CAS Number: 59354-00-6
• PubChem SID: 164227614
• PubChem CID: 14556092

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6143882
• LogD (pH = 7.4): 0.61438906
• Log P: 0.61438906
• Molar Refractivity: 90.0746 cm^3
• Polarizability: 37.248646 Å^3
• Polar Surface Area: 129.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 136-138°C

Safety Information

• Storage Condition: Refrigerator