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] 2-Hydroxybenzenecarbothioate

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Formula C28H40N7O18P3S
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] 2-hydroxybenzenecarbothioate
Molecular Mass 887.640 g·mol−1
Heat of Formation -3866.6 ± 16.7 kJ·mol−1
Dipole Moment 10.24 ± 1.08 D
Volume 921.01 Å 3
Surface Area 768.49 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
InChIKey MGHKDDPXOWGQSS-TYHXJLICSA-O
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