(3S)-3-(2-Amino-4-Oxo-4,5-Dihydro-1H-Pyrrolo[3,2-D]Pyrimidin-7-Yl)-3-(3-Chlorophenyl)Propanoic Acid

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Properties Simple | Detailed

Formula C15H13ClN4O3
IUPAC Name (3s)-3-(2-amino-4-oxo-1,6-dihydropyrrolo[3,2-d]pyrimidine-3,5-diium-6-ylium-7-yl)-3-(3-chlorophenyl)propanoic acid
Molecular Mass 332.742 g·mol−1
Heat of Formation -305.1 ± 16.7 kJ·mol−1
Dipole Moment 5.48 ± 1.08 D
Volume 361.84 Å 3
Surface Area 321.22 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-(2-amino-4-keto-1,5-dihydropyrrolo[5,4-e]pyrimidin-7-yl)-3-(3-chlorophenyl)propionic acid
  • (3s)-3-(2-amino-4-oxo-1,5-dihydropyrrolo[5,4-e]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid
  • 3-(2-amino-4-oxo-3h,5h-pyrrolo(3,2-d)pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid
  • 3-aopp-3-clphpa
  • 9-(1-(3-chlorophenyl)-2-carboxyethyl)-9-deazaguanine
CAS Number(s)
  • 139367-68-3
InChIKey YDWZQOZLILLLMU-VIFPVBQESA-N
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