5-[5-[(3R,5S)-3,5-Dimethylpiperazin-1-Yl]Sulfonyl-2-Ethoxy-Phenyl]-1-Methyl-7-(3-Methyl-5-Nitro-Imidazol-1-Ium-4-Id-4-Yl)Sulfanyl-3-Propyl-Pyrazolo[4,3-D]Pyrimidine-4,6-Diium-7A-Ide

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Properties Simple | Detailed

Formula C27H37N9O5S2
IUPAC Name 5-[5-[(3r,5s)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxy-phenyl]-1-methyl-7-(3-methyl-5-nitro-imidazol-1-ium-4-id-4-yl)sulfanyl-3-propyl-pyrazolo[4,3-d]pyrimidine-4,6-diium-7a-ide
Molecular Mass 631.770 g·mol−1
Heat of Formation -11.1 ± 16.7 kJ·mol−1
Dipole Moment 14.74 ± 1.08 D
Volume 726.31 Å 3
Surface Area 530.61 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy -1.57 ± eV
Point Group Symmetry C1
InChIKey OBBIHRILZPNAMX-CALCHBBNSA-N
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