CHEBI:50679 - methotrexate disodium

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ChEBI Name methotrexate disodium
ChEBI ID CHEBI:50679
Definition An organic sodium salt that is the disodium salt of methotrexate.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formulae C20H20N8Na2O5
C20H20N8O5.2Na
Net Charge 0
Average Mass 498.40326
Monoisotopic Mass 498.13520
InChI InChI=1S/C20H22N8O5.2Na/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);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKey DASQOOZCTWOQPA-GXKRWWSZSA-L
SMILES [Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Roles Classification
Biological Role(s): EC 1.5.1.3 (dihydrofolate reductase) inhibitor
An EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of dihydrofolate reductase (EC 1.5.1.3).
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ChEBI Ontology
Outgoing methotrexate disodium (CHEBI:50679) has part methotrexate(2−) (CHEBI:50681)
methotrexate disodium (CHEBI:50679) has role EC 1.5.1.3 (dihydrofolate reductase) inhibitor (CHEBI:50683)
methotrexate disodium (CHEBI:50679) is a organic sodium salt (CHEBI:38700)
IUPAC Name
disodium (2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate
Synonym Source
methotrexate sodium ChEBI
Brand Names Sources
Emtexate DrugBank
Ledertrexate DrugBank
Rheumatrex DrugBank
Manual Xref Database
DB00563 DrugBank
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Registry Number Type Source
6045736 Beilstein Registry Number Beilstein
Last Modified
28 June 2012