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

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Properties Simple | Detailed

Formula C20H24N5O4
IUPAC Name (2s)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-1-ium-4a-id-5-yl)ethyl]benzoyl]amino]-3-methyl-butanoic acid
Molecular Mass 398.436 g·mol−1
Heat of Formation -569.1 ± 16.7 kJ·mol−1
Dipole Moment 8.48 ± 1.08 D
Volume 465.26 Å 3
Surface Area 410.36 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 2.65 ± 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]-3-methyl-butyric acid
  • (2s)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methyl-butanoic acid
  • (2s)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-3-methyl-butanoic acid
  • (2s)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]-3-methylbutanoic acid
  • 2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-3-methyl-butyric acid
  • ly338529
  • lyd
InChIKey MYENGRJSPURSQB-HNNXBMFYSA-N
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