[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3,6-Dihydro-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl (3R,4S,5S,6R)-3-Fluoro-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl Dihydrogen Diphosphate

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Formula C16H25FN5O15P2
IUPAC Name [[(2r,3s,4r,5r)-5-(2-amino-6-oxo-3h-purine-1,7-diium-4-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3r,4s,5s,6r)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
Molecular Mass 608.340 g·mol−1
Heat of Formation -3235.5 ± 16.7 kJ·mol−1
Dipole Moment 13.07 ± 1.08 D
Volume 602.6 Å 3
Surface Area 464.0 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.94 ± eV
Point Group Symmetry C1
InChIKey XCTFCJLBVWFRGN-XBJZVIKLSA-N
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