CHEBI:50680 - methotrexate(1−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name methotrexate(1−)
ChEBI ID CHEBI:50680
ChEBI ASCII Name methotrexate(1-)
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C20H21N8O5
Net Charge -1
Average Mass 453.43166
Monoisotopic Mass 453.16404
InChI InChI=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
InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-M
SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O
ChEBI Ontology
Outgoing 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 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 Number Type Source
5197927 Beilstein Registry Number Beilstein
Last Modified
22 September 2008