[(2R,3S,5R)-3-Hydroxy-5-[6-Oxo-2-(2-Sulfanylethylamino)-1H-Purine-3,7-Diium-9-Yl]Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C12H18N5O7PS
IUPAC Name [(2r,3s,5r)-3-hydroxy-5-[6-oxo-2-(2-sulfanylethylamino)-1h-purine-3,7-diium-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 407.339 g·mol−1
Heat of Formation -1341.2 ± 16.7 kJ·mol−1
Dipole Moment 9.97 ± 1.08 D
Volume 426.48 Å 3
Surface Area 365.99 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
InChIKey YWYQIZUDHTWXFK-XLPZGREQSA-P
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