1-deoxynojirimycin-1-sulfonic acid - Moligand™ , CAS No.D607086

CAS: D607086 Cat. No.: D607086 PubChem CID: 11128501

GRADE & PURITY Moligand™

Synonyms

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidine-2-sulfonic acid | Nojirimycin bisulfite microbial, solid | GTPL4744 | PD052082 | DTXSID401140095 | (2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)-2-piperidinesulfonic acid | SCHEMBL8978678

Storage

Room temperature

Specifications

Synonyms

(2S, 3R, 4S, 5R, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)piperidine-2-sulfonic acid | Nojirimycin bisulfite microbial, solid | GTPL4744 | PD052082 | DTXSID401140095 | (2S, 3R, 4S, 5R, 6R)-3, 4, 5-Trihydroxy-6-(hydroxymethyl)-2-piperidinesulfonic acid | SCHEMBL8978678

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: OC[C@H]1N[C@H]([C@@H]([C@H]([C@@H]1O)O)O)S(=O)(=O)O
• IUPAC Name: (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidine-2-sulfonic acid
• InChIKey: PLICPKOWHZITQE-DVKNGEFBSA-N
• INCHI: 1S/C6H13NO7S/c8-1-2-3(9)4(10)5(11)6(7-2)15(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4+,5-,6+/m1/s1
• Isomeric SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](N1)S(=O)(=O)O)O)O)O)O
• PubChem CID: 11128501

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary alcohols 1,2-diols Secondary amines Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - 1,2-diol - Secondary alcohol - Polyol - Secondary amine - Azacycle - Organic oxide - Primary alcohol - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 243.240 g/mol
• XLogP3: -5.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 243.041 Da
• Monoisotopic Mass: 243.041 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 312.000
• 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