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ChEBI
> Main
CHEBI:5899 - indinavir sulfate
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ChEBI Ontology
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ChEBI Name
indinavir sulfate
ChEBI ID
CHEBI:5899
Stars
This entity has been manually annotated by a third party.
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Formula
C36H47N5O4.H2O4S
Net Charge
0
Average Mass
711.870
Monoisotopic Mass
711.33018
InChI
InChI=1S/C36H47N5O4.H2O4S/c1-
36(2,3)
39-
35(45)
31-
24-
40(22-
26-
12-
9-
15-
37-
21-
26)
16-
17-
41(31)
23-
29(42)
19-
28(18-
25-
10-
5-
4-
6-
11-
25)
34(44)
38-
33-
30-
14-
8-
7-
13-
27(30)
20-
32(33)
43;1-
5(2,3)
4/h4-
15,21,28-
29,31-
33,42-
43H,16-
20,22-
24H2,1-
3H3,(H,38,44)
(H,39,45)
;(H2,1,2,3,4)
/t28-
,29+,31+,32-
,33+;/m1./s1
InChIKey
NUBQKPWHXMGDLP-BDEHJDMKSA-N
SMILES
OS(O)
(=O)
=O.CC(C)
(C)
NC(=O)
[C@@H]
1CN(Cc2cccnc2)
CCN1C[C@@H]
(O)
C[C@@H]
(Cc1ccccc1)
C(=O)
N[C@@H]
1[C@H]
(O)
Cc2ccccc12
ChEBI Ontology
Outgoing
indinavir sulfate (
CHEBI:5899
)
has functional parent
indinavir (
CHEBI:44032
)
indinavir sulfate (
CHEBI:5899
)
is a
azaheterocycle sulfate salt (
CHEBI:38017
)
Synonym
Source
Indinavir sulfate
KEGG COMPOUND
Manual Xrefs
Databases
C08089
KEGG COMPOUND
D00897
KEGG DRUG
View more database links
Registry Number
Type
Source
157810-81-6
CAS Registry Number
KEGG COMPOUND
Last Modified
28 July 2014