2-[3-(Trifluoromethyl)Anilino]-3,7-Dihydropurine-1,9-Diium-5-Id-6-One

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Formula C12H15F3N5O+
IUPAC Name (2r,4s,5r)-2-[3-(trifluoromethyl)anilino]-1,2,3,4,5,7,8,9-octahydropurin-3-ium-6-one
Molecular Mass 302.276 g·mol−1
Heat of Formation -433.8 ± 16.7 kJ·mol−1
Dipole Moment 6.42 ± 1.08 D
Volume 299.85 Å 3
Surface Area 278.37 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy 2.12 ± eV
Point Group Symmetry C1
InChIKey LRVPELYYPPSBFQ-UHFFFAOYSA-O
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Elements H C N O F