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

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Properties Simple | Detailed

Formula C20H21N9O4
IUPAC Name (2s)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
Molecular Mass 451.439 g·mol−1
Heat of Formation -211.1 ± 16.7 kJ·mol−1
Dipole Moment 14.04 ± 1.08 D
Volume 509.52 Å 3
Surface Area 390.54 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.93 ± 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]-4-(2h-tetrazol-5-yl)butyric acid
  • (2s)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-4-(2h-1,2,3,4-tetrazol-5-yl)butanoic acid
  • (2s)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
  • 2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-4-(2h-tetrazol-5-yl)-butyric acid
  • ly3
  • ly341770
InChIKey MXAFDBCLWLMXSI-ZDUSSCGKSA-N
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