2-Acetamido-2,6-dideoxyglucose , CAS No.40614-71-9

CAS: 40614-71-9 Cat. No.: A940758 Molecular Weight: 205.21 PubChem CID: 3082523

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(C(C(C=O)NC(=O)C)O)O)O
• IUPAC Name: N-[(2R,3R,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl]acetamide
• InChIKey: CZRYIXLKTDHMMY-PXBUCIJWSA-N
• INCHI: 1S/C8H15NO5/c1-4(11)7(13)8(14)6(3-10)9-5(2)12/h3-4,6-8,11,13-14H,1-2H3,(H,9,12)/t4-,6+,7-,8-/m1/s1
• Isomeric SMILES: C[C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)C)O)O)O
• PubChem CID: 3082523
• Molecular Weight: 205.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Hexoses

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Hexoses
• Alternative Parents: Beta-hydroxy aldehydes Acetamides Secondary carboxylic acid amides Secondary alcohols Polyols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hexose monosaccharide - Beta-hydroxy aldehyde - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Polyol - Alcohol - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
• External Descriptors: Not available

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

• Molecular Weight: 205.210 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 205.095 Da
• Monoisotopic Mass: 205.095 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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