7-{3-[4-(4-Chlorobenzyl)-1-Piperazinyl]-2-Hydroxypropyl}-1,3-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Formula C21H28ClN6O3
IUPAC Name 7-[(2r)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxy-propyl]-1,3-dimethyl-purin-9-ium-5-ide-2,6-dione
Molecular Mass 447.938 g·mol−1
Heat of Formation -306.9 ± 16.7 kJ·mol−1
Dipole Moment 3.54 ± 1.08 D
Volume 520.65 Å 3
Surface Area 445.34 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy 2.69 ± eV
Point Group Symmetry C1
InChIKey ZHWPLLHVEZKHQL-KRWDZBQOSA-N
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Elements H C N O Cl