5'-O-[{[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Oxy}(Hydroxy)Phosphoryl]-3'-Deoxy-3'-{[(O-~18~O)Thiophosphonooxy]Methyl}Adenosine

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Formula C20H27N10O12P2S
IUPAC Name [(2s,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-2-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]methoxy-dihydroxy-sulfido-phosphonium
Molecular Mass 693.501 g·mol−1
Heat of Formation -2110.5 ± 16.7 kJ·mol−1
Dipole Moment 10.33 ± 1.08 D
Volume 704.6 Å 3
Surface Area 556.62 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
InChIKey LJADMJKFDOROPG-NNJHUUCCSA-N
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