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CHEBI:759739 - pemetrexed monohydrate

Default Structure
ChEBI IDCHEBI:759739
ChEBI Namepemetrexed monohydrate
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaH2O.C20H21N5O6
Net Charge0
Average Mass445.432
Monoisotopic Mass445.15975
SMILESNc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1.O
InChIInChI=1S/C20H21N5O6.H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);1H2/t13-;/m0./s1
InChIKeyNBNBOZLBWLNZHB-ZOWNYOTGSA-N
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
pemetrexed monohydrate (CHEBI:759739) has role antineoplastic agent (CHEBI:35610)
pemetrexed monohydrate (CHEBI:759739) is a glutamic acid derivative (CHEBI:24315)
Synonyms  Source
ArmisarteChEMBL
Pemetrexed monohydrateChEMBL
Brand Names  Source
Armisarte (previously pemetrexed actavis)ChEMBL
Pemetrexed fresenius kabiChEMBL