4-{[(2-Amino-6-Oxo-6,7-Dihydro-3H-Purin-8-Yl)Sulfanyl]Methyl}Benzonitrile

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Properties Simple | Detailed

Formula C13H10N6OS
IUPAC Name 4-[(2-amino-6-oxo-1,9-dihydropurine-3,7-diium-8-yl)sulfanylmethyl]benzonitrile
Molecular Mass 298.323 g·mol−1
Heat of Formation 298.6 ± 16.7 kJ·mol−1
Dipole Moment 8.55 ± 1.08 D
Volume 327.74 Å 3
Surface Area 311.43 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy 1.91 ± eV
Point Group Symmetry C1
InChIKey GWZOSZRSFBULCC-UHFFFAOYSA-P
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