((2R，3S，4S，5R，6R)-3，4，5-Trihydroxy-6-(((2R，3R，4S，5S，6R)-3，4，5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate - ≥95% , CAS No.4484-88-2

CAS: 4484-88-2 Cat. No.: T695645 Peso molecular: 422.28 PubChem CID: 122336

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: -5.8

Nombres e identificadores

• Sonrisas canónicas: C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
• InChIKey: LABSPYBHMPDTEL-LIZSDCNHSA-N
• INCHI: 1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
• Isómeros SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O
• PubChem CID: 122336
• Peso molecular: 422.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Disaccharides
          • Level6 Disaccharide phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Disaccharides
• Direct Parent: Disaccharide phosphates
• Alternative Parents: O-glycosyl compounds Monoalkyl phosphates Oxanes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Disaccharide phosphate - Glycosyl compound - O-glycosyl compound - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Oxane - Organic phosphoric acid derivative - Secondary alcohol - Acetal - Polyol - Oxacycle - Organoheterocyclic compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Alcohol - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.
• External Descriptors: trehalose phosphate

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: 422.280 g/mol
• XLogP3: -5.800
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 422.083 Da
• Monoisotopic Mass: 422.083 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 528.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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