6-[(3S,4S)-4-Methyl-1-(2-Pyrimidinylmethyl)-3-Pyrrolidinyl]-1-(Tetrahydro-2H-Pyran-4-Yl)-1,5-Dihydro-4H-Pyrazolo[3,4-D]Pyrimidin-4-One

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Properties Simple | Detailed

Formula C20H27N7O2
IUPAC Name 6-[(1s,3s,4s)-4-methyl-1-(5h-pyrimidine-1,3-diium-5-id-2-ylmethyl)pyrrolidin-3-yl]-1-tetrahydropyran-4-yl-5h-pyrazolo[3,4-d]pyrimidin-7-ium-3a-id-4-one
Molecular Mass 397.474 g·mol−1
Heat of Formation 56.0 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 469.64 Å 3
Surface Area 408.52 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 2.38 ± eV
Point Group Symmetry C1
InChIKey IWXUVYOOUMLUTQ-CZUORRHYSA-N
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