[[(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

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Properties Simple | Detailed

Formula C29H42N7O19P3S
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 917.666 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
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