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CHEBI:50680 - methotrexate(1−)

ChEBI IDCHEBI:50680
ChEBI Namemethotrexate(1−)
Stars
ASCII Namemethotrexate(1-)
Last Modified22 September 2008
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H21N8O5
Net Charge-1
Average Mass453.439
Monoisotopic Mass453.16404
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-1/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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 
(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate
Registry NumbersSources
Beilstein:5197927Beilstein