3-(4-Fluorobenzyl)-2-Thioxo-1,2,3,7-Tetrahydro-6H-Purin-6-One

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Properties Simple | Detailed

Formula C12H13FN4OS
IUPAC Name 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7h-purin-6-one
Molecular Mass 280.321 g·mol−1
Heat of Formation -12.9 ± 16.7 kJ·mol−1
Dipole Moment 5.78 ± 1.08 D
Volume 294.15 Å 3
Surface Area 264.87 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(4-fluorobenzyl)-2-thioxo-7h-purin-6-one
  • 3-[(4-fluorophenyl)methyl]-2-thioxo-7h-purin-6-one
InChIKey GMNQNGTVFNOHLD-UHFFFAOYSA-N
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