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872611-16-0 | (E)-O-(2-Acetamido-2-deoxy-D-glucopyranosylidene)amino N-Phenylcarbamate
CAS No: 872611-16-0 Catalog No: AG004J3O MDL No:
Product Description
Catalog Number:
AG004J3O
Chemical Name:
(E)-O-(2-Acetamido-2-deoxy-D-glucopyranosylidene)amino N-Phenylcarbamate
CAS Number:
872611-16-0
Molecular Formula:
C15H19N3O7
Molecular Weight:
353.3273
IUPAC Name:
[(E)-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
InChI:
InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14+/t10-,11-,12-,13-/m1/s1
InChI Key:
PBLNJFVQMUMOJY-JIJAQUFFSA-N
SMILES:
OC[C@H]1OC(=NOC(=O)Nc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
Properties
Complexity:
507
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
353.122g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
353.331g/mol
Monoisotopic Mass:
353.122g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| Elevation of cellular O-GlcNAcylation level by a potent and selective O-GlcNAcase inhibitor based on tetrahydroimidazopyridine scaffold. | Bioorganic & medicinal chemistry letters 20121115 |
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