(2S)-3-(1,3-Dimethyl-2,6-Dioxo-1,2,3,6-Tetrahydro-7H-Purin-7-Yl)-1,2-Propanediyl Dinicotinate

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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-(3h-pyridin-1-ium-3-ide-5-carbonyloxy)propyl] 3h-pyridin-1-ium-3-ide-5-carboxylate
Molecular Mass 467.455 g·mol−1
Heat of Formation -609.8 ± 16.7 kJ·mol−1
Dipole Moment 2.48 ± 1.08 D
Volume 512.14 Å 3
Surface Area 411.19 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy 1.83 ± eV
Point Group Symmetry C1
InChIKey ZMXGPGZXYJCCHZ-INIZCTEOSA-N
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