N-{4-[2-(2-Amino-4-Oxo-4,7-Dihydro-1H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoyl}-D-Glutamic Acid

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Properties Simple | Detailed

Formula C20H21N5O6
IUPAC Name (2r)-2-[[4-[2-(2-amino-4-oxo-1h-pyrrolo[2,3-d]pyrimidine-3,7-diium-5-id-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Molecular Mass 427.411 g·mol−1
Heat of Formation -949.1 ± 16.7 kJ·mol−1
Dipole Moment 8.29 ± 1.08 D
Volume 482.95 Å 3
Surface Area 361.39 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[[4-[2-(2-amino-4-keto-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]glutaric acid
  • (2r)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
  • (2r)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pentanedioic acid
  • (2r)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid
  • l-glutamic acid, n-(4-(2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-
  • ly 231,514
  • n-(4-(2-(2-amino-3,4-dihydro-4-oxo-7h-pyrrolo(2,3-d)pyrimdin-5-yl)ethyl)benzoyl)glutamic acid
  • n-[4-[2(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5- yl)ethyl]benzoyl
  • pemetrexed
CAS Number(s)
  • 137281-23-3
InChIKey WBXPDJSOTKVWSJ-CYBMUJFWSA-N
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