[[(1R,2R)-1-[(2S,3S,4R,5R)-5-(4-Amino-2-Oxo-Pyrimidin-3-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-2-(2-Nitrophenyl)Propoxy]-Hydroxy-Phosphoryl] Phosphono Hydrogen Phosphate

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Formula C17H23N4O16P3
IUPAC Name [[(1r,2r)-1-[(2s,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-3-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-(2-nitrophenyl)propoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 632.303 g·mol−1
Heat of Formation -3413.5 ± 16.7 kJ·mol−1
Dipole Moment 7.22 ± 1.08 D
Volume 610.08 Å 3
Surface Area 420.82 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
InChIKey BFCQEZMTYMHOGZ-MTNHUODISA-O
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