[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-[(3-Oxo-1,2,3Λ5-Dioxaphosphiran-3-Yl)Oxy]Tetrahydrofuran-2-Yl]Methoxy-Oxido-Phosphoryl] [(3R)-3-Hydroxy-4-[[3-[2-[(3S)-3-Hydroxyhexanoyl]Sulfanylethylamino]-3-Oxo-Propyl]Amino]-2,2-Dimethyl-4-Oxo-Butyl] Phosphate

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Formula C27H44N7O18P3S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxy]tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(3r)-3-hydroxy-4-[[3-[2-[(3s)-3-hydroxyhexanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] phosphate
Molecular Mass 879.661 g·mol−1
Heat of Formation -3387.0 ± 16.7 kJ·mol−1
Dipole Moment 8.83 ± 1.08 D
Volume 940.61 Å 3
Surface Area 747.11 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
InChIKey XOFIPKHHKIWXED-IKTBLOROSA-O
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