1-Deoxy-1-nitro-L-mannitol , CAS No.6027-42-5

CAS: 6027-42-5 Cat. No.: D1285943 EG-Nummer: 227-894-7 PubChem CID: 111130

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C(C(C(C(C(CO)O)O)O)O)[N+](=O)[O-]
• IUPAC Name: (2S,3S,4S,5S)-6-nitrohexane-1,2,3,4,5-pentol
• InChIKey: HOFCJTOUEGMYBT-BXKVDMCESA-N
• INCHI: 1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2/t3-,4-,5-,6-/m0/s1
• Isomere SMILES: C([C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)[N+](=O)[O-]
• Alternative CAS-Nummer: 6027-42-5
• PubChem CID: 111130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Ebene5 Monosaccharides
          • Ebene6 Hexoses

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Hexoses
• Alternative Parents: Secondary alcohols C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Polyols Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hexose monosaccharide - Organic nitro compound - Secondary alcohol - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Polyol - Organic oxoazanium - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary alcohol - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 211.170 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 211.069 Da
• Monoisotopic Mass: 211.069 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 182.000
• 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