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 C20H26N10O12P2S
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl] [(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[hydroxy(oxidanyl)(18o)phosphinothioyl]oxymethyl]tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 694.493 g·mol−1
Heat of Formation 87.9 ± 16.7 kJ·mol−1
Dipole Moment 5.12 ± 1.08 D
Volume 632.55 Å 3
Surface Area 458.0 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -3.51 ± eV
Point Group Symmetry C1
InChIKey LJADMJKFDOROPG-NNJHUUCCSA-N
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