[(2R,3S,4R,5R)-5-[6-(4-Bromo-2,3-Dioxo-Butyl)Sulfanylpurine-1,3,7-Triium-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphono Hydrogen Phosphate

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Formula C14H17BrN4O12P2S
IUPAC Name [(2r,3s,4r,5r)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 607.221 g·mol−1
Heat of Formation -2401.1 ± 16.7 kJ·mol−1
Dipole Moment 2.67 ± 1.08 D
Volume 559.19 Å 3
Surface Area 464.82 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
InChIKey VZSCKTWEUOUOBV-IDTAVKCVSA-O
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Elements C H O N P S Br