1-[(3R)-3-[4-Amino-3-(4-Phenoxyphenyl)Pyrazolo[3,4-D]Pyrimidine-5,7-Diium-3A-Id-1-Yl]-1-Piperidyl]Prop-2-En-1-One

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Properties Simple | Detailed

Formula C25H25N6O2
IUPAC Name 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine-5,7-diium-3a-id-1-yl]-1-piperidyl]prop-2-en-1-one
Molecular Mass 441.505 g·mol−1
Heat of Formation 245.4 ± 16.7 kJ·mol−1
Dipole Moment 6.98 ± 1.08 D
Volume 522.98 Å 3
Surface Area 448.81 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
InChIKey MKTKWOAVQUDEOQ-GOSISDBHSA-O
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