1-[4-[1-(1,4-Dioxaspiro[4.5]Decan-8-Yl)-4-[(1R,5S)-8-Oxa-3-Azabicyclo[3.2.1]Octan-3-Yl]Pyrazolo[3,4-D]Pyrimidine-5,7-Diium-3A-Id-6-Yl]Phenyl]-3-Methyl-Urea

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Properties Simple | Detailed

Formula C27H34N7O4
IUPAC Name 1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[(1r,5s)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-d]pyrimidine-5,7-diium-3a-id-6-yl]phenyl]-3-methyl-urea
Molecular Mass 520.603 g·mol−1
Heat of Formation -323.8 ± 16.7 kJ·mol−1
Dipole Moment 5.09 ± 1.08 D
Volume 604.01 Å 3
Surface Area 489.4 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy 2.38 ± eV
Point Group Symmetry C1
InChIKey NTQKLVUULLNVCA-OYRHEFFESA-O
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