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

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Properties Simple | Detailed

Formula C19H19N5O6
IUPAC Name (2s)-2-[[4-[(2-amino-4-hydroxy-6h-pyrrolo[2,3-d]pyrimidin-7-ium-6-ylium-5-yl)methyl]benzoyl]amino]pentanedioic acid
Molecular Mass 413.384 g·mol−1
Heat of Formation -869.3 ± 16.7 kJ·mol−1
Dipole Moment 2.21 ± 1.08 D
Volume 461.19 Å 3
Surface Area 408.83 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)methyl]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)methyl]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)methyl]phenyl]-oxomethyl]amino]pentanedioic acid
InChIKey VDHBMZRBPMTLGE-LBPRGKRZSA-N
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