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Glc-GIcNAc-oxazoline

CAT: 0013-GTR19281023-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281023-01Size:50 mg
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Description
Glc-GIcNAc-oxazoline (compound 14) is an azide linker utilized in synthesizing antibody-drug conjugates (ADC) via click chemistry.
CAS Number
2855124-81-9
Smiles
O ([C@@H]1[C@@H] (CO) O[C@]2 ([C@@] ([C@H]1O) (N=C (C) O2) [H]) [H]) [C@@H]3O[C@H] (COCCOCCOCCN=[N+]=[N-]) [C@@H] (O) [C@H] (O) [C@H]3O
Molecular Formula
C20H34N4O12
Molecular Weight
522.51
Notes
For research use only.

Chemical Information

Glc-GlcNAc
CAS Number2855124-81-9
PubChem CID177857974
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(3aR,5R,6S,7R,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]oxane-3,4,5-triol
Molecular FormulaC20H34N4O12
Molecular Weight522.5
XLogP-3.2
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count36
Formal Charge0
Complexity756
SMILES
CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCCOCCOCCN=[N+]=[N-])O)O)O)O
InChI
InChI=1S/C20H34N4O12/c1-10-23-13-15(27)18(11(8-25)34-19(13)33-10)36-20-17(29)16(28)14(26)12(35-20)9-32-7-6-31-5-4-30-3-2-22-24-21/h11-20,25-29H,2-9H2,1H3/t11-,12-,13-,14-,15-,16+,17-,18-,19+,20+/m1/s1
InChIKey
PCUZFLPBRXFNRD-MTUCEGCGSA-N
Chemical Structure
2D Structure
2D structure of Glc-GlcNAc
CAS: 2855124-81-9
CID: 177857974
Formula: C20H34N4O12
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP3-3.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass522.21732253
Monoisotopic Mass522.21732253
Topological Polar Surface Area192 Ų
Heavy Atom Count36
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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