Pemetrexed

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Properties Simple | Detailed

Formula C20H21N5O6
IUPAC Name (2s)-2-[[4-[2-(2-amino-4-oxo-1h-pyrrolo[2,3-d]pyrimidine-3,7-diium-7a-ylium-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Molecular Mass 427.411 g·mol−1
Heat of Formation -918.4 ± 16.7 kJ·mol−1
Dipole Moment 6.25 ± 1.08 D
Volume 485.34 Å 3
Surface Area 431.22 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.65 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[2-(2-amino-4-keto-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid
  • 2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid
  • ly231514
  • lya
InChIKey WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
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