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126004-21-5 | 1H-Imidazole-4-carbonitrile, 1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-5-[(trimethylsilyl)ethynyl]- (9CI)
CAS No: 126004-21-5 Catalog No: AG000QQY MDL No:
Product Description
Catalog Number:
AG000QQY
Chemical Name:
1H-Imidazole-4-carbonitrile, 1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-5-[(trimethylsilyl)ethynyl]- (9CI)
CAS Number:
126004-21-5
Molecular Formula:
C20H25N3O7Si
Molecular Weight:
447.5139
IUPAC Name:
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-cyano-5-(2-trimethylsilylethynyl)imidazol-1-yl]oxolan-2-yl]methyl acetate
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
InChI Key:
OURBYMJWHWPAPA-UAFMIMERSA-N
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
Properties
Complexity:
834
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
447.146g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
447.519g/mol
Monoisotopic Mass:
447.146g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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