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ChEBI
> Main
CHEBI:50680 - methotrexate(1−)
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ChEBI Ontology
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ChEBI Name
methotrexate(1−)
ChEBI ID
CHEBI:50680
ChEBI ASCII Name
methotrexate(1-)
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C20H21N8O5
Net Charge
-1
Average Mass
453.43166
Monoisotopic Mass
453.16404
InChI
InChI=1S/C20H22N8O5/c1-
28(9-
11-
8-
23-
17-
15(24-
11)
16(21)
26-
20(22)
27-
17)
12-
4-
2-
10(3-
5-
12)
18(31)
25-
13(19(32)
33)
6-
7-
14(29)
30/h2-
5,8,13H,6-
7,9H2,1H3,(H,25,31)
(H,29,30)
(H,32,33)
(H4,21,22,23,26,27)
/p-
1/t13-
/m0/s1
InChIKey
FBOZXECLQNJBKD-ZDUSSCGKSA-M
SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O
ChEBI Ontology
Outgoing
methotrexate(1−) (
CHEBI:50680
)
is a
dicarboxylic acid monoanion (
CHEBI:35695
)
methotrexate(1−) (
CHEBI:50680
)
is conjugate acid of
methotrexate(2−) (
CHEBI:50681
)
methotrexate(1−) (
CHEBI:50680
)
is conjugate base of
methotrexate (
CHEBI:44185
)
Incoming
methotrexate monosodium (
CHEBI:50682
)
has part
methotrexate(1−) (
CHEBI:50680
)
methotrexate (
CHEBI:44185
)
is conjugate acid of
methotrexate(1−) (
CHEBI:50680
)
methotrexate(2−) (
CHEBI:50681
)
is conjugate base of
methotrexate(1−) (
CHEBI:50680
)
IUPAC Name
(2
S
)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate
Registry Number
Type
Source
5197927
Beilstein Registry Number
Beilstein
Last Modified
22 September 2008