S-{(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-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3Lambda~5~,5Lambda~5~-Diphosphaheptadecan-17-Yl} (2E)-3-(3,4-Dihydroxy-5-Methoxyphenyl)-2-Propenethioate

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Formula C31H44N7O20P3S
IUPAC Name s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (e)-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enethioate
Molecular Mass 959.702 g·mol−1
Heat of Formation -4198.6 ± 16.7 kJ·mol−1
Dipole Moment 11.16 ± 1.08 D
Volume 1028.88 Å 3
Surface Area 697.17 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
InChIKey ILSPFIPSQSFPCN-VYBUCKLUSA-N
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