2，5-Deoxyfructosazine , CAS No.17460-13-8

CAS: 17460-13-8 Cat. No.: D769962 Molecular Weight: 304.3 PubChem CID: 73452

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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: C1=C(N=CC(=N1)C(C(C(CO)O)O)O)CC(C(CO)O)O
• IUPAC Name: (1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
• InChIKey: FBDICDJCXVZLIP-VSSNEEPJSA-N
• INCHI: 1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11+,12+/m0/s1
• Isomeric SMILES: C1=C(N=CC(=N1)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H]([C@@H](CO)O)O
• PubChem CID: 73452
• Molecular Weight: 304.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazines
• Alternative Parents: Sugar alcohols Heteroaromatic compounds Secondary alcohols Polyols Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine - Sugar alcohol - Heteroaromatic compound - Secondary alcohol - Polyol - Azacycle - Aromatic alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four 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: 304.300 g/mol
• XLogP3: -4.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 304.127 Da
• Monoisotopic Mass: 304.127 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 297.000
• 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