Tris(tetrabutylammonium) hydrogen pyrophosphate - ≥97.0%, calc. on dry substance , CAS No.76947-02-9

CAS: 76947-02-9 Cat. No.: T464560 Molecular Weight: 902.34 EC Number: 629-331-4

GRADE & PURITY ≥97.0%, calc. on dry substance

Synonyms

Tris(tetrabutylammonium) hydrogen pyrophosphate | AKOS037646249 | tetrabutylammonium hydrogendiphosphate | A932311 | BMTUFQKYWWLCLC-UHFFFAOYSA-K | AS-67606 | tris(tetra-n-butylammonium) hydrogen pyrophosphate | PYROPHOSPHORICACIDTRIS(TETRABUTYLAMMONIUM)SA

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Tris(tetrabutylammonium) hydrogen pyrophosphate | AKOS037646249 | tetrabutylammonium hydrogendiphosphate | A932311 | BMTUFQKYWWLCLC-UHFFFAOYSA-K | AS-67606 | tris(tetra-n-butylammonium) hydrogen pyrophosphate | PYROPHOSPHORICACIDTRIS(TETRABUTYLAMMONIUM)SA

Specifications & Purity

≥97.0%, calc. on dry substance

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Reagent for pyrophosphorylation; reaction of isoprenoid derivatives; Pyrophosphorylation of nucleosides; Triphosphorylation of nucleosides

Purity

≥97.0%

Names and Identifiers

• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.OP(=O)([O-])OP(=O)([O-])[O-]
• IUPAC Name: [hydroxy(oxido)phosphoryl] phosphate;tetrabutylazanium
• InChIKey: BMTUFQKYWWLCLC-UHFFFAOYSA-K
• INCHI: 1S/3C16H36N.H4O7P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)7-9(4,5)6/h3*5-16H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q3*+1;/p-3
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.OP(=O)([O-])OP(=O)([O-])[O-]
• WGK Germany: 3
• Molecular Weight: 902.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic pyrophosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic pyrophosphates
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic pyrophosphates
• Alternative Parents: Organic phosphoric acids and derivatives Tetraalkylammonium salts Organic salts Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: Organic pyrophosphate - Organic phosphoric acid derivative - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Amine - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
• 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: 902.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 37
• Exact Mass: 901.774 Da
• Monoisotopic Mass: 901.774 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 4

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