Cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-alpha-D-mannopyranoside - ≥98% , CAS No.61145-39-9

CAS: 61145-39-9 Cat. No.: C399720 Molecular Weight: 403.40

GRADE & PURITY ≥98%

Synonyms

[3,4,5-triacetyloxy-6-(cyanomethylsulfanyl)oxan-2-yl]methyl Acetate|[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(cyanomethylsulfanyl)oxan-2-yl]methyl acetate|Cyanomethyl-2,3,4,6-tetra-O-acetyl-a-D-thiomannopyranoside|61145-39-9|AC1MPLI3|Oprea1_562394|SCHEMBL14

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

[3, 4, 5-triacetyloxy-6-(cyanomethylsulfanyl)oxan-2-yl]methyl Acetate | [(2R, 3S, 4S, 5R, 6S)-3, 4, 5-triacetyloxy-6-(cyanomethylsulfanyl)oxan-2-yl]methyl acetate | Cyanomethyl-2, 3, 4, 6-tetra-O-acetyl-a-D-thiomannopyranoside | 61145-39-9 | AC1MPLI3 | Oprea1_562394 | SCHEMBL14

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762550
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762550
• Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)SCC#N)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [3,4,5-triacetyloxy-6-(cyanomethylsulfanyl)oxan-2-yl]methyl acetate
• InChIKey: ZNQCXCWNORCJGV-UHFFFAOYSA-N
• INCHI: 1S/C16H21NO9S/c1-8(18)22-7-12-13(23-9(2)19)14(24-10(3)20)15(25-11(4)21)16(26-12)27-6-5-17/h12-16H,6-7H2,1-4H3
• Isomeric SMILES: CC(=O)OCC1C(C(C(C(O1)SCC#N)OC(=O)C)OC(=O)C)OC(=O)C
• Molecular Weight: 403.40
• Reaxy-Rn: 48585586
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48585586&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Cyanogenic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Cyanogenic glycosides
• Alternative Parents: Tetracarboxylic acids and derivatives Thioglycosides Oxanes Monosaccharides Monothioacetals Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Cyanogenic glycoside - Tetracarboxylic acid or derivatives - S-glycosyl compound - Monosaccharide - Oxane - Monothioacetal - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.
• 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

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 129-131 ºC
• Molecular Weight: 403.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 403.094 Da
• Monoisotopic Mass: 403.094 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 629.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1