[(2R,3S,4R,5R)-5-[6-Amino-8-(4-Bromo-2,3-Dioxo-Butyl)Sulfanyl-Purine-1,3,7-Triium-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphono Hydrogen Phosphate

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Formula C14H18BrN5O12P2S
IUPAC Name [(2r,3s,4r,5r)-5-[6-amino-8-(4-bromo-2,3-dioxo-butyl)sulfanyl-purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 622.236 g·mol−1
Heat of Formation -2431.7 ± 16.7 kJ·mol−1
Dipole Moment 1.76 ± 1.08 D
Volume 571.5 Å 3
Surface Area 467.55 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -1.38 ± eV
Point Group Symmetry C1
InChIKey WQZDSNICOBCQQS-QYVSTXNMSA-O
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Elements C H O N P S Br