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CHEBI:135691 - cetotiamine

ChEBI IDCHEBI:135691
ChEBI Namecetotiamine
Stars
Last Modified23 February 2017
DownloadsMolfile
FormulaC18H26N4O6S
Net Charge0
Average Mass426.495
Monoisotopic Mass426.15731
SMILESCCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N
InChIInChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-
InChIKeyYBROOZNJUDHTGE-QINSGFPZSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
cetotiamine (CHEBI:135691) is a aminopyrimidine (CHEBI:38338)
Synonyms  Source
cetotiamine hydrochlorideDrugCentral
cetotiamine HClDrugCentral
Manual XrefsDatabases
3081DrugCentral
Registry NumbersSources
CAS:137-76-8DrugCentral