2'-(4-Methylumbelliferyl)-a-D-N-acetylneuraminicacid sodiumsalt hydrate

Catalog Number

ACM76204029-1

CAS

76204-02-9

Structure

Synonyms

Sodium2-(4-methylumbelliferyl)-N-acetylneuraminate

IUPAC Name

Sodium;(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 Weight

489.41

Molecular Formula

C21H24NO11·xH2O

Canonical 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

InChI Key

NNNXBDLJYKMDAI-BUIQBYSTSA-M

Melting Point

171 °C

Purity

95%+

Appearance

Light yellow powder

Storage

Stored at -20 °C

Emission Maximum

374 nm

Excitation Maximum

315 nm

• Catalog Number: ACM76204029-1
• CAS: 76204-02-9
• Synonyms: Sodium2-(4-methylumbelliferyl)-N-acetylneuraminate
• IUPAC Name: Sodium;(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 Weight: 489.41
• Molecular Formula: C21H24NO11·xH2O
• Canonical 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
• InChI Key: NNNXBDLJYKMDAI-BUIQBYSTSA-M
• Melting Point: 171 °C
• Purity: 95%+
• Appearance: Light yellow powder
• Storage: Stored at -20 °C
• Emission Maximum: 374 nm
• Excitation Maximum: 315 nm