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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-cyano-5-[2-(trimethylsilyl)ethynyl]-1H-imidazol-1-yl}oxolan-2-yl]methyl acetate
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ChemBase ID:
179251
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Molecular Formular:
C20H25N3O7Si
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Molecular Mass:
447.5139
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Monoisotopic Mass:
447.14617669
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SMILES and InChIs
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
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Cite this record
CBID:179251 http://www.chembase.cn/molecule-179251.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-cyano-5-[2-(trimethylsilyl)ethynyl]-1H-imidazol-1-yl}oxolan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-cyano-5-[2-(trimethylsilyl)ethynyl]imidazol-1-yl}oxolan-2-yl]methyl acetate
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Synonyms
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1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-5-[(trimethylsilyl)ethynyl]-1H-imidazole-4-carbonitrile
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5-(2-(Trimethylsilyl)-1-ethyn-1-yl)-1-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)imidazo-4-carbonitrile
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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1.2412945
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LogD (pH = 7.4)
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1.2413
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Log P
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1.2413
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Molar Refractivity
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98.5273 cm3
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Polarizability
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42.732105 Å3
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Polar Surface Area
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129.74 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent