1-Thio-β-D-glucose sodium salt , CAS No.10593-29-0

CAS: 10593-29-0 Cat. No.: T165691 Molecular Weight: 218.2 PubChem CID: 11413308

Synonyms

sodium [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide | BETA-D-THIOGLUCOSE SODIUM SALT | SCHEMBL4609689 | AS-74302 | 1-Thio- beta -D-glucose sodium salt | PD018354 | EINECS 234-200-6 | Sodium (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

sodium [(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide | BETA-D-THIOGLUCOSE SODIUM SALT | SCHEMBL4609689 | AS-74302 | 1-Thio- beta -D-glucose sodium salt | PD018354 | EINECS 234-200-6 | Sodium (2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(h

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C(C1C(C(C(C(O1)[S-])O)O)O)O.[Na+]
• IUPAC Name: sodium;(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate
• InChIKey: VKPBZIVFRYLHPT-WNFIKIDCSA-M
• INCHI: 1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6+;/m1./s1
• Isomeric SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[S-])O)O)O)O.[Na+]
• PubChem CID: 11413308
• Molecular Weight: 218.2

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: Oxanes Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Organosulfur compounds Organic zwitterions Organic sodium salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hexose monosaccharide - Oxane - Secondary alcohol - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Primary alcohol - Organosulfur compound - Alcohol - Aliphatic heteromonocyclic 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: 218.210 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 218.022 Da
• Monoisotopic Mass: 218.022 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 160.000
• 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: 2

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