1-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-ethynyl-1H-imidazole-4-carbonitrile

• ChemBase ID: 168788
• Molecular Formular: C29H53N3O4Si3
• Molecular Mass: 592.00532
• Monoisotopic Mass: 591.33438679
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c(c(nc1)C#N)C#C)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: N#Cc1ncn(c1C#C)[C@@H]1O[C@@H]([C@H]([C@H]1O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C29H53N3O4Si3/c1-17-22-21(18-30)31-20-32(22)26-25(36-39(15,16)29(8,9)10)24(35-38(13,14)28(5,6)7)23(34-26)19-33-37(11,12)27(2,3)4/h1,20,23-26H,19H2,2-16H3/t23-,24-,25-,26-/m1/s1
• InChIKey: RJVWHBXVWDAUNX-VEYUFSJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-ethynyl-1H-imidazole-4-carbonitrile
• IUPAC Traditional name: 1-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-ethynylimidazole-4-carbonitrile
• Synonyms: 5-Ethynyl-1-[2,3,5-tris-O-[(1,1-dimethylethyl)dimethylsilyl]-β-D-ribofuranosyl]-1H-imidazole-4-carbonitrile; 5-Ethynyl-1-(2',3',5'-tri-O-tert-butyldimethylsilyl-β-D-ribofuranosyl)imidazo-4-carbonitrile

Database IDs

• CAS Number: 147212-83-7
• PubChem SID: 162262920
• PubChem CID: 10919021

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.726895
• LogD (pH = 7.4): 6.7269
• Log P: 6.7269
• Molar Refractivity: 145.5528 cm^3
• Polarizability: 64.766205 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichlormethane; Ethyl Acetate
• Apperance: White Crystalline Solid
• Melting Point: 94-96°C