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137686-91-0 | β-D-Glucopyranosyl fluoride, 2-deoxy-2-[(trifluoroacetyl)amino]-, 3,4,6-triacetate (9CI)
CAS No: 137686-91-0 Catalog No: AG0013QT MDL No:
Product Description
Catalog Number:
AG0013QT
Chemical Name:
β-D-Glucopyranosyl fluoride, 2-deoxy-2-[(trifluoroacetyl)amino]-, 3,4,6-triacetate (9CI)
CAS Number:
137686-91-0
Molecular Formula:
C14H17F4NO8
Molecular Weight:
403.2803
IUPAC Name:
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
InChI:
InChI=1S/C14H17F4NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23)
InChI Key:
IUMBPUJJIQYHPU-UHFFFAOYSA-N
SMILES:
CC(=O)OCC1OC(F)C(C(C1OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
Properties
Complexity:
596
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.089g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
403.283g/mol
Monoisotopic Mass:
403.089g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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