Structure Information
Structure

Compound Identification

SMILES

[3H]C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)([O-])=O)S1

InChIKey

InChIKey=DKVWQSZJFWOHFA-HKNMUYPKSA-N

Formula

C13H20N4O8P2S

Mass

456.34

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Organoheterocyclic compounds

Class

Diazines

Subclass

Pyrimidines and pyrimidine derivatives

Intermediate Tree Nodes

Thiamines

Direct Parent

Thiamine phosphates

Alternative Parents

Molecular Framework

Aromatic heteromonocyclic compounds

Substituents

Thiamine-phosphate - Organic pyrophosphate - 2,4,5-trisubstituted 1,3-thiazole - Aminopyrimidine - Monoalkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Imidolactam - Heteroaromatic compound - Azole - Thiazole - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Primary alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Aromatic alcohol - Organic zwitterion - Organic salt - Organic oxygen compound - 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

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