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

CAS: 17460-13-8 Cat. No.: D769962 Peso molecular: 304.3 PubChem CID: 73452

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 304.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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