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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Properties Simple | Detailed

Formula C20H14N10O12P2S
IUPAC Name [5-[(5e)-4-cyano-5-cyanoimino-2h-imidazol-1-yl]-3,4-dioxo-tetrahydrofuran-2-yl] [(4r,12e)-14-cyano-8-oxido-8-oxo-2-(oxomethylene)-3,7-dioxa-9-thia-1,10,12,15-tetraza-8λ5-phosphabicyclo[11.3.0]hexadeca-12,14-dien-5-yn-4-yl]methyl phosphate
Molecular Mass 680.397 g·mol−1
Heat of Formation 87.9 ± 16.7 kJ·mol−1
Dipole Moment 5.16 ± 1.08 D
Volume 632.7 Å 3
Surface Area 457.74 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -3.50 ± eV
Point Group Symmetry C1
InChIKey LJADMJKFDOROPG-ALNPUSITSA-N
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