[(2S,3R,4R,5R,6S)-6-(2-Amino-6-Oxo-3H-Purine-1,7-Diium-4-Id-9-Yl)-4-[(2-Chloroacetyl)Amino]-3,5-Dihydroxy-Morpholin-2-Yl]Methyl Phosphono Hydrogen Phosphate

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Formula C12H20ClN7O12P2+
IUPAC Name [(2s,3r,4r,5r,6s)-6-(2-amino-6-oxo-3h-purine-1,7-diium-4-id-9-yl)-4-[(2-chloroacetyl)amino]-3,5-dihydroxy-morpholin-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 551.727 g·mol−1
Heat of Formation -2454.8 ± 16.7 kJ·mol−1
Dipole Moment 13.23 ± 1.08 D
Volume 528.98 Å 3
Surface Area 436.67 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -1.84 ± eV
Point Group Symmetry C1
InChIKey HRLFARIIVBTZLI-POEGSYLUSA-P
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Elements C Cl H O N P