EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:63724 - pemetrexed(2−)

ChEBI IDCHEBI:63724
ChEBI Namepemetrexed(2−)
Stars
ASCII Namepemetrexed(2-)
DefinitionA dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed.
Last Modified8 December 2021
SubmitterSteve
DownloadsMolfile
FormulaC20H19N5O6
Net Charge-2
Average Mass425.401
Monoisotopic Mass425.13463
SMILESNc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1
InChIInChI=1S/C20H21N5O6/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)/p-2/t13-/m0/s1
InChIKeyWBXPDJSOTKVWSJ-ZDUSSCGKSA-L
ChEBI Ontology
Outgoing Relation(s)
pemetrexed(2−) (CHEBI:63724) is a N-acyl-L-α-amino acid anion (CHEBI:59874)
pemetrexed(2−) (CHEBI:63724) is a dicarboxylic acid dianion (CHEBI:28965)
pemetrexed(2−) (CHEBI:63724) is conjugate base of pemetrexed (CHEBI:63616)
Incoming Relation(s)
pemetrexed disodium (CHEBI:63722) has part pemetrexed(2−) (CHEBI:63724)
pemetrexed (CHEBI:63616) is conjugate acid of pemetrexed(2−) (CHEBI:63724)
IUPAC Name 
N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate
Synonyms  Source
pemetrexed dianionChEBI
(2S)-2-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pentanedioateIUPAC
UniProt Name  Source
pemetrexedUniProt