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CHEBI:50679 - methotrexate disodium

ChEBI IDCHEBI:50679
ChEBI Namemethotrexate disodium
Stars
DefinitionAn organic sodium salt that is the disodium salt of methotrexate.
Last Modified28 June 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H20N8O5.2Na
Net Charge0
Average Mass498.411
Monoisotopic Mass498.13520
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=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
InChIKeyDASQOOZCTWOQPA-GXKRWWSZSA-L
Roles Classification
Biological Role:
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).
ChEBI Ontology
Outgoing Relation(s)
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 sodiumChEBI
Brand Names  Source
EmtexateDrugBank
LedertrexateDrugBank
RheumatrexDrugBank
Manual XrefsDatabases
DB00563DrugBank
Registry NumbersSources
Beilstein:6045736Beilstein