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126004-21-5 molecular structure
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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

ChemBase ID: 179251
Molecular Formular: C20H25N3O7Si
Molecular Mass: 447.5139
Monoisotopic Mass: 447.14617669
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

Cite this record

CBID:179251 http://www.chembase.cn/molecule-179251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
126004-21-5
PubChem SID
164235161
PubChem CID
14803140

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T796820 external link Add to cart
PubChem 14803140 external link
Data Source Data ID Price
TRC
T796820 external link Add to cart Please log in.
Data Source Data ID
PubChem 14803140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2412945  LogD (pH = 7.4) 1.2413 
Log P 1.2413  Molar Refractivity 98.5273 cm3
Polarizability 42.732105 Å3 Polar Surface Area 129.74 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethanol expand Show data source
Apperance
Brown Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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