(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9-Trihydroxy-8,8-Dimethyl-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3,5-Diphosphaheptadecane-17-Sul Finic Acid 3,5-Dioxide (Non-Preferred Name)

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Formula C21H36N7O18P3S
IUPAC Name 2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-ium-5-ylium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethanesulfinic acid
Molecular Mass 799.533 g·mol−1
Heat of Formation -4001.4 ± 16.7 kJ·mol−1
Dipole Moment 8.08 ± 1.08 D
Volume 820.26 Å 3
Surface Area 640.05 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
InChIKey HHNOQZRCHLIIMA-IBOSZNHHSA-N
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