3-[(4-Fluorophenyl)Methyl]-2-Thioxo-7H-Purin-9-Ium-5-Id-6-One

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Properties Simple | Detailed

Formula C12H10FN4OS
IUPAC Name 3-[(4-fluorophenyl)methyl]-2-thioxo-7h-purin-9-ium-5-id-6-one
Molecular Mass 277.297 g·mol−1
Heat of Formation -12.9 ± 16.7 kJ·mol−1
Dipole Moment 5.78 ± 1.08 D
Volume 294.17 Å 3
Surface Area 264.96 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
InChIKey MXPPISQRCUUOGI-UHFFFAOYSA-P
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