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

• ChemBase ID: 179251
• Molecular Formular: C20H25N3O7Si
• Molecular Mass: 447.5139
• Monoisotopic Mass: 447.14617669
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c(c(nc1)C#N)C#C[Si](C)(C)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: N#Cc1ncn(c1C#C[Si](C)(C)C)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C20H25N3O7Si/c1-12(24)27-10-17-18(28-13(2)25)19(29-14(3)26)20(30-17)23-11-22-15(9-21)16(23)7-8-31(4,5)6/h11,17-20H,10H2,1-6H3/t17-,18-,19-,20-/m1/s1
• InChIKey: OURBYMJWHWPAPA-UAFMIMERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-cyano-5-[2-(trimethylsilyl)ethynyl]-1H-imidazol-1-yl}oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-cyano-5-[2-(trimethylsilyl)ethynyl]imidazol-1-yl}oxolan-2-yl]methyl acetate
• Synonyms: 1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-5-[(trimethylsilyl)ethynyl]-1H-imidazole-4-carbonitrile; 5-(2-(Trimethylsilyl)-1-ethyn-1-yl)-1-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)imidazo-4-carbonitrile

Database IDs

• CAS Number: 126004-21-5
• PubChem SID: 164235161
• PubChem CID: 14803140

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2412945
• LogD (pH = 7.4): 1.2413
• Log P: 1.2413
• Molar Refractivity: 98.5273 cm^3
• Polarizability: 42.732105 Å^3
• Polar Surface Area: 129.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: Brown Oil