2-Amino-6-Bromo-4-Oxo-3,7-Dihydropyrrolo[2,3-D]Pyrimidin-1-Ium-4A-Ide-5-Carbonitrile

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Formula C7H5BrN5O
IUPAC Name 2-amino-6-bromo-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-1-ium-4a-ide-5-carbonitrile
Molecular Mass 255.052 g·mol−1
Heat of Formation 169.8 ± 16.7 kJ·mol−1
Dipole Moment 8.81 ± 1.08 D
Volume 218.25 Å 3
Surface Area 213.53 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy 2.33 ± eV
Point Group Symmetry Cs
InChIKey RLZIYSIRNKJOOE-UHFFFAOYSA-P
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Elements H C O Br N