[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(3R)-4-[[3-[2-[2-(2,4-Dihydroxyphenyl)-2-Oxo-Ethyl]Sulfanylethylamino]-3-Oxo-Propyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxo-Butyl] Hydrogen Phosphate
Properties
Property | Value |
---|---|
Formula | C29H44N7O19P3S |
IUPAC Name | [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-4-[[3-[2-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate |
Molecular Mass | 919.681 g·mol−1 |
Heat of Formation | -4096.8 ± 16.7 kJ·mol−1 |
Dipole Moment | 11.33 ± 1.08 D |
Volume | 963.72 Å 3 |
Surface Area | 788.74 Å 2 |
HOMO Energy | -8.87 ± 0.55 eV |
LUMO Energy | -1.26 ± eV |
Point Group Symmetry | C1 |
InChIKey | KSERBQWJRKLOIY-VXAHOBLNSA-O |
QR Code | Generate QR Code |
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Elements | C H O N P S |