7-[(2S)-3-[4-[(4-Chlorophenyl)Methyl]Piperazin-1-Yl]-2-Hydroxy-Propyl]-1,3-Dimethyl-Purin-9-Ium-5-Ide-2,6-Dione

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Properties Simple | Detailed

Formula C21H28ClN6O3
IUPAC Name 7-[(2s)-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 -293.9 ± 16.7 kJ·mol−1
Dipole Moment 5.29 ± 1.08 D
Volume 519.47 Å 3
Surface Area 431.71 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy 2.67 ± eV
Point Group Symmetry C1
InChIKey ITVICMMDXNXLDA-VIQWUECVSA-P
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Elements H C N O Cl