Thiamine pyrophosphate - 10mM in Water , CAS No.154-87-0

CAS: 154-87-0 Cat. No.: T421841 Molecular Weight: 460.77 Beilstein Registry Number: 3875902 EC Number: 205-836-1

GRADE & PURITY 10mM in Water

Synonyms

Thiaminediphosphate | Bivitasi | Coenzymate (TN) | Vitamin B1 Pyrophosphoric Acid Ester Chloride | Cocarboxylase hydrochloride | thiamine(1+) diphosphate chloride | B-Carbossilasi | AI3-63012 | Cocarboxylase [INN:DCF:JAN] | THIAMINE DIPHOSPHORIC ACID ESTE

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

decarboxylation mechanisms in biological systems,and to investigate radical reactions of thiamin pyrophosphate in 2-oxoacid oxidoreductases.

Specifications

Synonyms

Thiaminediphosphate | Bivitasi | Coenzymate (TN) | Vitamin B1 Pyrophosphoric Acid Ester Chloride | Cocarboxylase hydrochloride | thiamine(1+) diphosphate chloride | B-Carbossilasi | AI3-63012 | Cocarboxylase [INN:DCF:JAN] | THIAMINE DIPHOSPHORIC ACID ESTE

Specifications & Purity

10mM in Water

Biochemical and Physiological Mechanisms

Thiamine pyrophosphate is a coenzyme of transketolase that catalyzes the cleavage of ribulose-5-phosphate; thereby forming D-glyceraldehyde-3-phosph?ate. This reaction requires the addition of an acceptor aldehyde such as ribose-5-phosphate, glyceraldehye

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate;chloride
• InChIKey: YXVCLPJQTZXJLH-UHFFFAOYSA-N
• INCHI: 1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H
• Isomeric SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]
• WGK Germany: 3
• RTECS: XI7552000
• Alternate CAS: 136-08-3
• Molecular Weight: 460.77
• Beilstein: 3875902
• Reaxy-Rn: 3875902

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Thiamines
          • Level6 Thiamine phosphates

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Thiamines
• Direct Parent: Thiamine phosphates
• Alternative Parents: Organic pyrophosphates Monoalkyl phosphates Aminopyrimidines and derivatives 4,5-disubstituted thiazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiamine-phosphate - Organic pyrophosphate - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Monoalkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Imidolactam - Heteroaromatic compound - Azole - Thiazole - Azacycle - Organic oxygen compound - Organic chloride salt - Organic oxide - Primary amine - Amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.
• External Descriptors: organic chloride salt

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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

dxs 1-deoxy-D-xylulose-5-phosphate synthase (31 Activities)

Discover Target: dxs

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light and heat sensitive
• Molecular Weight: 460.770 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 460.014 Da
• Monoisotopic Mass: 460.014 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 568.000
• 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: 2

XLogP3

References

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