2-Allyl-1-[2-(1-Hydroxy-1-Methyl-Ethyl)-3H-Pyridin-1-Ium-3-Id-6-Yl]-6-[4-(4-Methylpiperazin-1-Yl)Anilino]Pyrazolo[3,4-D]Pyrimidine-5,7-Diium-3A-Id-3-One

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Properties Simple | Detailed

Formula C27H32N8O2
IUPAC Name 2-allyl-1-[2-(1-hydroxy-1-methyl-ethyl)-3h-pyridin-1-ium-3-id-6-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidine-5,7-diium-3a-id-3-one
Molecular Mass 500.595 g·mol−1
Heat of Formation 264.0 ± 16.7 kJ·mol−1
Dipole Moment 6.05 ± 1.08 D
Volume 610.57 Å 3
Surface Area 501.62 Å 2
HOMO Energy -8.35 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
InChIKey DSHXOXJOZKOMKK-UHFFFAOYSA-O
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