CHEBI:31290 - Bisibuthiamine

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ChEBI Name Bisibuthiamine
ChEBI ID CHEBI:31290
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C32H46N8O6S2
Net Charge 0
Average Mass 702.891
Monoisotopic Mass 702.29817
InChI InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+
InChIKey CKHJPWQVLKHBIH-GPAWKIAZSA-N
SMILES CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(/C)N(Cc1cnc(C)nc1N)C=O)=C(\C)N(Cc1cnc(C)nc1N)C=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Bisibuthiamine (CHEBI:31290) is a aminopyrimidine (CHEBI:38338)
Synonyms Sources
Bisibuthiamine KEGG COMPOUND
bisibutiamine DrugCentral
sulbuthiamine DrugCentral
sulbutiamin DrugCentral
Sulbutiamine KEGG COMPOUND
vitaberin DrugCentral
youvitan DrugCentral
Manual Xrefs Databases
2494 DrugCentral
C12750 KEGG COMPOUND
D01319 KEGG DRUG
View more database links
Registry Number Type Source
3286-46-2 CAS Registry Number KEGG COMPOUND
Last Modified
22 February 2017