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CHEBI:50682 - methotrexate monosodium

ChEBI IDCHEBI:50682
ChEBI Namemethotrexate monosodium
Stars
Last Modified22 September 2008
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H21N8O5.Na
Net Charge0
Average Mass476.429
Monoisotopic Mass476.15326
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H22N8O5.Na/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;+1/p-1/t13-;/m0./s1
InChIKeyBKBBTCORRZMASO-ZOWNYOTGSA-M
ChEBI Ontology
Outgoing Relation(s)
methotrexate monosodium (CHEBI:50682) has part methotrexate(1−) (CHEBI:50680)
methotrexate monosodium (CHEBI:50682) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate
Registry NumbersSources
Beilstein:50682Beilstein