2-{2-Deoxy-5-O-[(R)-Hydroxy{[(R)-Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl]-β-D-Erythro-Pentofuranosyl}-6-Methyl-1(2H)-Isoquinolinethione

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Properties Simple | Detailed

Formula C15H20NO12P3S+
IUPAC Name [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(6-methyl-1-thioxo-2-isoquinolyl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Molecular Mass 531.305 g·mol−1
Heat of Formation -2976.9 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 513.75 Å 3
Surface Area 424.23 Å 2
HOMO Energy -8.30 ± 0.55 eV
LUMO Energy -1.94 ± eV
Point Group Symmetry C1
InChIKey HHAKTXADNAZKDV-BFHYXJOUSA-N
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