CHEBI:7977 - pentamidine isethionate

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ChEBI Name pentamidine isethionate
ChEBI ID CHEBI:7977
Definition An organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C23H36N4O10S2
Net Charge 0
Average Mass 592.68300
Monoisotopic Mass 592.18729
InChI InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
InChIKey YBVNFKZSMZGRAD-UHFFFAOYSA-N
SMILES OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
Roles Classification
Biological Role(s): trypanocidal drug
A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida.
Application(s): trypanocidal drug
A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida.
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ChEBI Ontology
Outgoing pentamidine isethionate (CHEBI:7977) has part pentamidinium(2+) (CHEBI:64383)
pentamidine isethionate (CHEBI:7977) has role trypanocidal drug (CHEBI:36335)
pentamidine isethionate (CHEBI:7977) is a organosulfonate salt (CHEBI:64382)
IUPAC Name
4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide bis(2-hydroxyethylsulfonate)
Synonyms Sources
4,4'-(Pentamethylenedioxy)dibenzamidine bis(2-hydroxyethanesulfonate) ChemIDplus
4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate) ChemIDplus
4,4'-Diamidino-alpha,omega-diphenoxypentane isethionate ChemIDplus
4,4'-Diamidinodiphenoxypentane di(beta-hydroxyethanesulfonate) ChemIDplus
[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium) bis(2-hydroxyethanesulfonate) IUPAC
p,p'-(Pentamethylenedioxy)dibenzamidine bis(beta-hydroxyethanesulfonate) ChemIDplus
Pentamidine diisethionate ChemIDplus
Manual Xrefs Databases
D00834 KEGG DRUG
DB00738 DrugBank
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Registry Numbers Types Sources
140-64-7 CAS Registry Number ChemIDplus
140-64-7 CAS Registry Number KEGG DRUG
4286775 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
18 April 2012