[(2R,3S,4R,5R)-5-[6-Amino-2-(4-Bromo-4-Oxo-Buta-1,2-Dienyl)Sulfanyl-Purine-1,3,7-Triium-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate

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Formula C14H15BrN5O8PS
IUPAC Name [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-4-oxo-buta-1,2-dienyl)sulfanyl-purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 524.240 g·mol−1
Heat of Formation -1299.3 ± 16.7 kJ·mol−1
Dipole Moment 4.58 ± 1.08 D
Volume 481.58 Å 3
Surface Area 366.26 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
InChIKey KBEJUHYYQAQTBT-DWHWANRFSA-O
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