Thiamine monophosphate chloride dihydrate - ≥99% , CAS No.273724-21-3

CAS: 273724-21-3 Cat. No.: T346336 Molecular Weight: 416.82 EC Number: 878-479-8 PubChem CID: 91886578

GRADE & PURITY ≥99%

Synonyms

Thiamine monophosphate chloride dihydrat | Thiaminemonophosphatechloridedihydrate | Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, hydrate (1:1:2) | AKOS040758630 | 2-[3-[(4-amino-2-methylpyrimidin-5-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Thiamine monophosphate chloride dihydrat | Thiaminemonophosphatechloridedihydrate | Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, hydrate (1:1:2) | AKOS040758630 | 2-[3-[(4-amino-2-methylpyrimidin-5-

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Thiamine monophosphokinase (TMP) is a substrate for thiamine monophosphokinase (EC 2.7.4.16) and a precursor to thiamine pyrophosphate (TPP). TPP is a coenzyme involved in the catabolism of sugars and amino acids. Thiamine monophosphate (TMP) can be used

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504772696
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772696
• Canonical Smiles: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)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 dihydrogen phosphate;chloride;dihydrate
• InChIKey: FANVXQCOBPOPEG-UHFFFAOYSA-N
• INCHI: 1S/C12H17N4O4PS.ClH.2H2O/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;;;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H;2*1H2
• Isomeric SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.O.O.[Cl-]
• PubChem CID: 91886578
• Molecular Weight: 416.82

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: Monoalkyl phosphates Aminopyrimidines and derivatives 4,5-disubstituted thiazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiamine-phosphate - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Monoalkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Imidolactam - Alkyl phosphate - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organic salt - Organic chloride salt - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic zwitterion - 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: 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

• Solubility: Soluble in water (50 mg/ml).
• Melt Point(°C): 190° C
• Molecular Weight: 416.820 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 416.069 Da
• Monoisotopic Mass: 416.069 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 413.000
• 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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