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Neu5Ac-α-4MU

CAT: 0024-sc-222055ASize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-222055ASize:100 mg
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CAS Number
76204-02-9

Chemical Information

2'-(4-Methylumbelliferyl)-alpha-D-N-acetylneuraminic acid, sodium salt
CAS Number76204-02-9
PubChem CID23683295
IUPAC Namesodium (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Molecular FormulaC21H24NNaO11
Molecular Weight489.4
Topological Polar Surface Area195
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity808
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-].[Na+]
InChI
InChI=1S/C21H25NO11.Na/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23;/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30);/q;+1/p-1/t13-,14+,17+,18+,19+,21-;/m0./s1
InChIKey
NNNXBDLJYKMDAI-BUIQBYSTSA-M
Chemical Structure
2D Structure
2D structure of 2'-(4-Methylumbelliferyl)-alpha-D-N-acetylneuraminic acid, sodium salt
CAS: 76204-02-9
CID: 23683295
Formula: C21H24NNaO11
MW: 489.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight489.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass489.12470486
Monoisotopic Mass489.12470486
Topological Polar Surface Area195 Ų
Heavy Atom Count34
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes