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CHEBI:188848 - donetidine

Default Structure
ChEBI IDCHEBI:188848
ChEBI Namedonetidine
Stars
Last Modified23 January 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H25N5O3S
Net Charge0
Average Mass415.519
Monoisotopic Mass415.16781
SMILESCN(C)Cc1ccc(CSCCNc2ncc(Cc3ccnc(=O)c3)c(=O)n2)o1
InChIInChI=1S/C20H25N5O3S/c1-25(2)12-16-3-4-17(28-16)13-29-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)
InChIKeyMURUHMTVTKOWBY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
donetidine (CHEBI:188848) is a pyrimidone (CHEBI:38337)
IUPAC Name 
2-[2-[[5-[(dimethylamino)methyl]uran-2-yl]methylsulanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one
Manual XrefsDatabases
5293179ChemSpider
D03889KEGG DRUG
Registry NumbersSources
CAS:99248-32-5ChemIDplus