N-[(E)-3-[(2R,3R,4S,5R)-3-Fluoro-4-Hydroxy-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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Properties Simple | Detailed

Formula C26H24F2N6O5
IUPAC Name n-[(e)-3-[(2r,3r,4s,5r)-3-fluoro-4-hydroxy-5-[6-(methylamino)purine-1,3,7-triium-9-yl]tetrahydrofuran-2-yl]allyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Molecular Mass 538.503 g·mol−1
Heat of Formation -837.1 ± 16.7 kJ·mol−1
Dipole Moment 1.63 ± 1.08 D
Volume 594.19 Å 3
Surface Area 434.09 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 2.26 ± eV
Point Group Symmetry C1
InChIKey ZKIKBFGXAOFVCG-UJYAWEMASA-O
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