(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

Molecule SVG Image

Properties Simple | Detailed

Formula C20H23N9O4
IUPAC Name (2s)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
Molecular Mass 453.455 g·mol−1
Heat of Formation -209.6 ± 16.7 kJ·mol−1
Dipole Moment 7.12 ± 1.08 D
Volume 510.66 Å 3
Surface Area 449.88 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.71 ± 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
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N