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CHEBI:50681 - methotrexate(2−)

ChEBI IDCHEBI:50681
ChEBI Namemethotrexate(2−)
Stars
ASCII Namemethotrexate(2-)
Last Modified9 November 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H20N8O5
Net Charge-2
Average Mass452.431
Monoisotopic Mass452.15676
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
InChIInChI=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-2/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-L
ChEBI Ontology
Outgoing Relation(s)
methotrexate(2−) (CHEBI:50681) is a dicarboxylic acid dianion (CHEBI:28965)
methotrexate(2−) (CHEBI:50681) is conjugate base of methotrexate(1−) (CHEBI:50680)
Incoming Relation(s)
methotrexate disodium (CHEBI:50679) has part methotrexate(2−) (CHEBI:50681)
methotrexate(1−) (CHEBI:50680) is conjugate acid of methotrexate(2−) (CHEBI:50681)
IUPAC Name 
(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate
UniProt Name  Source
methotrexateUniProt
Registry NumbersSources
Beilstein:6081035Beilstein