S-[2-[[(E)-3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Amino-8H-Purin-9-Ium-8-Ylium-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Prop-2-Enoyl]Amino]Ethyl] (E)-But-2-Enethioate

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Properties Simple | Detailed

Formula C25H38N7O17P3S
IUPAC Name s-[2-[[(e)-3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-8h-purin-9-ium-8-ylium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]prop-2-enoyl]amino]ethyl] (e)-but-2-enethioate
Molecular Mass 833.592 g·mol−1
Heat of Formation -3662.5 ± 16.7 kJ·mol−1
Dipole Moment 11.34 ± 1.08 D
Volume 868.56 Å 3
Surface Area 739.58 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
InChIKey JVTRKCAZQKDPEW-QPIIAJIMSA-N
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