Xylulose-1,5-Bisphosphate , CAS No.15565-46-5

CAS: 15565-46-5 Cat. No.: X932838 Molecular Weight: 310.090

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
• IUPAC Name: [(2R,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
• InChIKey: YAHZABJORDUQGO-WUJLRWPWSA-N
• INCHI: 1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5+/m1/s1
• Molecular Weight: 310.090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Pentoses
            • Level7 Pentose phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides - Pentoses
• Direct Parent: Pentose phosphates
• Alternative Parents: Monosaccharide phosphates Glycerone phosphates Monoalkyl phosphates Beta-hydroxy ketones Acyloins Alpha-hydroxy ketones Secondary alcohols 1,2-diols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Pentose-5-phosphate - Pentose phosphate - Glycerone phosphate - Monosaccharide phosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Beta-hydroxy ketone - Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - 1,2-diol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
• 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: 310.090 g/mol
• XLogP3: -4.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 309.985 Da
• Monoisotopic Mass: 309.985 Da
• Topological Polar Surface Area: 191.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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