6-[(4-Bromo-2,3-Dioxobutyl)Sulfanyl]-9-(5-O-Phosphono-α-D-Ribofuranosyl)-9H-Purine

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Properties Simple | Detailed

Formula C14H16BrN4O9PS
IUPAC Name [(2s,3r,4r,5r)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurin-9-ium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 527.241 g·mol−1
Heat of Formation -1538.2 ± 16.7 kJ·mol−1
Dipole Moment 8.26 ± 1.08 D
Volume 493.78 Å 3
Surface Area 426.51 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
InChIKey LNZMNGVFZNPYKL-HJUHTLPRSA-N
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Elements C H O N P S Br