N-[(E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-[6-(Methylamino)Purine-1,3,7-Triium-9-Yl]Tetrahydrofuran-2-Yl]Allyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide

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Formula C26H25FN6O6
IUPAC Name n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-(methylamino)purine-1,3,7-triium-9-yl]tetrahydrofuran-2-yl]allyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Molecular Mass 536.512 g·mol−1
Heat of Formation -814.8 ± 16.7 kJ·mol−1
Dipole Moment 2.46 ± 1.08 D
Volume 596.33 Å 3
Surface Area 461.79 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.78 ± eV
Point Group Symmetry C1
InChIKey MLZBUCOFUBOOMZ-WKWRZTKWSA-O
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