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9AzNue5Ac

CAT: 0127-BUP00473-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00473-01Size:1 mg
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CAS Number
76487-51-9
Purity
=90%
Smiles
[C@H]([C@H]([C@@H]([C@@H](CN=[N+]=[N-])O)O)O)([C@H](CC(C(O)=O)=O)O)NC(C)=O

Chemical Information

5-Acetamido-9-azido-3,5,9-trideoxyglycerogalacto-2-nonulosonic acid

9-azido-9-deoxy derivative of N-acetylneuraminic acid; RN given refers to (D)-isomer

CAS Number76487-51-9
PubChem CID195944
IUPAC Name(4S,5R,6R,7R,8R)-5-acetamido-9-azido-4,6,7,8-tetrahydroxy-2-oxononanoic acid
Molecular FormulaC11H18N4O8
Molecular Weight334.28
XLogP-2.6
Topological Polar Surface Area179
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count23
Formal Charge0
Complexity492
SMILES
CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CN=[N+]=[N-])O)O)O
InChI
InChI=1S/C11H18N4O8/c1-4(16)14-8(5(17)2-6(18)11(22)23)10(21)9(20)7(19)3-13-15-12/h5,7-10,17,19-21H,2-3H2,1H3,(H,14,16)(H,22,23)/t5-,7+,8+,9+,10+/m0/s1
InChIKey
RCMJNJVGOFCOSP-BOHATCBPSA-N
Chemical Structure
2D Structure
2D structure of 5-Acetamido-9-azido-3,5,9-trideoxyglycerogalacto-2-nonulosonic acid
CAS: 76487-51-9
CID: 195944
Formula: C11H18N4O8
MW: 334.28
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight334.28
XLogP3-2.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass334.11246355
Monoisotopic Mass334.11246355
Topological Polar Surface Area179 Ų
Heavy Atom Count23
Formal Charge0
Complexity492
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

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CatalogName
T74989-019AzNue5Ac

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