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X-GlcNAc

CAT: 0013-GTR19246568-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19246568-02Size:50 mg
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Description
X-GlcNAc is a reagent used in biochemical reactions.
CAS Number
4264-82-8
Smiles
BrC1=CC=C2C (C (O[C@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) CO) O) O) NC (C) =O) =CN2) =C1Cl
Molecular Formula
C16H18BrClN2O6
Molecular Weight
449.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-Bromo-4-chloro-1H-indol-3-yl 2-deoxy-2-((1-hydroxyethylidene)amino)hexopyranoside

5-bromo-4-chloro-3-indolyl N-acetyl-beta-D-glucosaminide is an indolyl carbohydrate that is the N-acetyl-beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It has a role as a chromogenic compound. It is an indolyl carbohydrate, a chloroindole, a bromoindole and a N-acetyl-beta-D-glucosaminide. It is functionally related to an indoxyl.

CAS Number4264-82-8
PubChem CID2733915
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular FormulaC16H18BrClN2O6
Molecular Weight449.7
XLogP1.2
Topological Polar Surface Area124
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity517
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=C2C(=C(C=C3)Br)Cl)CO)O)O
InChI
InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13-,14-,15-,16-/m1/s1
InChIKey
SUWPNTKTZYIFQT-XZINFULNSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-4-chloro-1H-indol-3-yl 2-deoxy-2-((1-hydroxyethylidene)amino)hexopyranoside
CAS: 4264-82-8
CID: 2733915
Formula: C16H18BrClN2O6
MW: 449.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight449.7
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass448.00368
Monoisotopic Mass448.00368
Topological Polar Surface Area124 Ų
Heavy Atom Count26
Formal Charge0
Complexity517
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes