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ChEBI
> Main
CHEBI:31290 - Bisibuthiamine
Main
ChEBI Ontology
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ChEBI Name
Bisibuthiamine
ChEBI ID
CHEBI:31290
Stars
This entity has been manually annotated by a third party.
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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 (Br
o
nsted 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