beta-D-Glucopyranose, 2-(acetylamino)-2-deoxy-1-thio-, 3,4,6-triacetate , CAS No.51450-09-0

CAS: 51450-09-0 Cat. No.: B985429 PubChem CID: 11132222

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C(C(C(OC1S)COC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
• InChIKey: NABDIVBRJQHAOY-KSTCHIGDSA-N
• INCHI: 1S/C14H21NO8S/c1-6(16)15-11-13(22-9(4)19)12(21-8(3)18)10(23-14(11)24)5-20-7(2)17/h10-14,24H,5H2,1-4H3,(H,15,16)/t10-,11-,12-,13-,14+/m1/s1
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1S)COC(=O)C)OC(=O)C)OC(=O)C
• Alternate CAS: 51450-09-0
• PubChem CID: 11132222

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Oxanes Monosaccharides Acetamides Secondary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Alkylthiols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Monosaccharide - Oxane - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organoheterocyclic compound - Alkylthiol - Oxacycle - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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: 363.390 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 363.099 Da
• Monoisotopic Mass: 363.099 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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