Thiamine Triphosphate , CAS No.50851-39-3

CAS: 50851-39-3 Cat. No.: T1063105 Fórmula: C₁₂H₂₀N₄O₁₀P₃S⁺ Peso molecular: 505.300

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

IUPAC Name

[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

InChIKey

IWLROWZYZPNOFC-UHFFFAOYSA-O

INCHI

1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

Peso molecular

505.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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 Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiamine-phosphate - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Monoalkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Imidolactam - Azole - Thiazole - Heteroaromatic compound - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Descrição: 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: 1,3-thiazolium cation

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

Propriedades químicas e físicas

• Peso molecular: 505.300 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 505.011 Da
• Monoisotopic Mass: 505.011 Da
• Topological Polar Surface Area: 244.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 1
• Complexity: 728.000
• 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: 1

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 50851-39-3, the molecular formula is C12H20N4O10P3S+, and the molecular weight is 505.300 g/mol. InChIKey IWLROWZYZPNOFC-UHFFFAOYSA-O.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.