[(2S)-3-(1,3-Dimethyl-2,6-Dioxo-Purin-9-Ium-5-Id-7-Yl)-2-(Pyridin-1-Ium-3-Ide-3-Carbonyloxy)Propyl] Pyridin-1-Ium-3-Ide-3-Carboxylate

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Properties Simple | Detailed

Formula C22H23N6O6
IUPAC Name [(2s)-3-(1,3-dimethyl-2,6-dioxo-purin-9-ium-5-id-7-yl)-2-(pyridin-1-ium-3-ide-3-carbonyloxy)propyl] pyridin-1-ium-3-ide-3-carboxylate
Molecular Mass 467.455 g·mol−1
Heat of Formation -634.4 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 513.86 Å 3
Surface Area 353.91 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy 2.12 ± eV
Point Group Symmetry C1
InChIKey FLIUKCWRSHCBGD-AOCRQIFASA-P
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