Compound Identification
SMILES
CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC(C(=O)C2=CC=CC=C2)=[N+]1CC1=CN=C(C)N=C1N
InChIKey
InChIKey=KPTFYICYOSRLOL-UHFFFAOYSA-O
Formula
C19H23N4O8P2S
Mass
529.42
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
-
Class
Diazines
-
Subclass
Pyrimidines and pyrimidine derivatives
-
Level 5
Thiamines
- Level 6 Thiamine phosphates
-
Level 5
Thiamines
-
Subclass
Pyrimidines and pyrimidine derivatives
-
Class
Diazines
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Thiamines
Direct Parent
Thiamine phosphates
Alternative Parents
Aryl-phenylketones Organic pyrophosphates Benzoyl derivatives 2,4,5-trisubstituted thiazoles Monoalkyl phosphates Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Thiamine-phosphate - Aryl-phenylketone - Organic pyrophosphate - 2,4,5-trisubstituted 1,3-thiazole - Benzoyl - Aryl ketone - Aminopyrimidine - Monoalkyl phosphate - Monocyclic benzene moiety - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Benzenoid - Imidolactam - Heteroaromatic compound - Thiazole - Azole - Ketone - Azacycle - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic nitrogen compound - Organic cation - 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