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Examples:
iron*
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InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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ChEBI
> Main
CHEBI:5847 - ICI D1694
Main
ChEBI Ontology
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ChEBI Name
ICI D1694
ChEBI ID
CHEBI:5847
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Formula
C21H22N4O6S
Net Charge
0
Average Mass
458.489
Monoisotopic Mass
458.12601
InChI
InChI=1S/C21H22N4O6S/c1-
11-
22-
14-
4-
3-
12(9-
13(14)
19(28)
23-
11)
10-
25(2)
17-
7-
6-
16(32-
17)
20(29)
24-
15(21(30)
31)
5-
8-
18(26)
27/h3-
4,6-
7,9,15H,5,8,10H2,1-
2H3,(H,24,29)
(H,26,27)
(H,30,31)
(H,22,23,28)
/t15-
/m0/s1
InChIKey
IVTVGDXNLFLDRM-HNNXBMFYSA-N
SMILES
CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
ICI D1694 (
CHEBI:5847
)
is a
N
-acyl-amino acid (
CHEBI:51569
)
Synonyms
Sources
D-1694
DrugCentral
ICI D1694
KEGG COMPOUND
ICI-D1694
DrugCentral
Raltitrexed
KEGG COMPOUND
Tomudex
KEGG COMPOUND
ZD-1694
DrugCentral
ZD1694
KEGG COMPOUND
Manual Xrefs
Databases
2353
DrugCentral
C11372
KEGG COMPOUND
D01064
KEGG DRUG
D16
PDBeChem
HMDB0014438
HMDB
View more database links
Registry Number
Type
Source
112887-68-0
CAS Registry Number
KEGG COMPOUND
Last Modified
22 February 2017