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] Octanethioate

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Properties Simple | Detailed

Formula C29H50N7O17P3S
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] octanethioate
Molecular Mass 893.730 g·mol−1
Heat of Formation -3932.5 ± 16.7 kJ·mol−1
Dipole Moment 5.68 ± 1.08 D
Volume 973.58 Å 3
Surface Area 821.23 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
InChIKey WBLFRUFUXGVIDC-CECATXLMSA-O
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