CHEBI:231032 - Brincidofovir

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Brincidofovir
ChEBI ID CHEBI:231032
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H52N3O7P
Net Charge 0
Average Mass 561.701
Monoisotopic Mass 561.35429
InChI InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1
InChIKey WXJFKKQWPMNTIM-VWLOTQADSA-N
SMILES P(OCCCOCCCCCCCCCCCCCCCC)(O)(=O)CO[C@@H](CN1C=CC(=NC1=O)N)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Brincidofovir (CHEBI:231032) is a hydroxypyrimidine (CHEBI:38340)
IUPAC Name
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
Manual Xrefs Databases
424003 ChemSpider
D10547 KEGG DRUG
DB12151 KEGG DRUG
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