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
Properties
Property | Value |
---|---|
Formula | C28H42N7O18P3S |
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 | 889.655 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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Elements | C H O N P S |