N-Acetyl-9-O-acetylneuraminic Acid - ≥75% , CAS No.55717-54-9

CAS: 55717-54-9 Cat. No.: N405667 Molecular Weight: 351.31 PubChem CID: 123962

GRADE & PURITY ≥75%

Synonyms

N,9-O-Diacetylneuraminic acid | 9-O-acetyl-N-acetylneuraminic acid | 9-Acetate-5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid | (4S,5R,6R)-5-Acetamido-6-[(1R,2R)-3-acetoxy-1,2-dihydroxypropyl]-2,4-dihydroxytetrahydro-2H-pyran-2-carboxy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N, 9-O-Diacetylneuraminic acid | 9-O-acetyl-N-acetylneuraminic acid | 9-Acetate-5-(acetylamino)-3, 5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid | (4S, 5R, 6R)-5-Acetamido-6-[(1R, 2R)-3-acetoxy-1, 2-dihydroxypropyl]-2, 4-dihydroxytetrahydro-2H-pyran-2-carboxy

Specifications & Purity

≥75%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥75%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)O)O
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
• InChIKey: NYWZBRWKDRMPAS-GRRZBWEESA-N
• INCHI: 1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O
• PubChem CID: 123962
• Molecular Weight: 351.31
• Reaxy-Rn: 5632924

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Pyranoid amino acids and derivatives
              • Level8 Neuraminic acids and derivatives
                • Level9 Neuraminic acids

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives - Pyranoid amino acids and derivatives - Neuraminic acids and derivatives
• Direct Parent: Neuraminic acids
• Alternative Parents: C-glucuronides C-glycosyl compounds Pyrans Alpha hydroxy acids and derivatives Oxanes Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Hemiacetals Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidic acids Carboxylic acids Organopnictogen compounds Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Neuraminic acid - C-glucuronide - C-glycosyl compound - Glycosyl compound - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Pyran - Oxane - Carboxylic acid ester - Hemiacetal - Secondary alcohol - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Carbonyl group - Alcohol - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.
• External Descriptors: N-acetyl-O-acetylneuraminic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air Sensitive,Heat Sensitive；Moisture sensitive
• Molecular Weight: 351.310 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 351.117 Da
• Monoisotopic Mass: 351.117 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 497.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1