[[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-N-[[4-[2-Chloroethyl(Methyl)Amino]Phenyl]Methyl]Phosphonamidic Acid

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Formula C20H29ClN7O12P3
IUPAC Name [[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-n-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid
Molecular Mass 687.858 g·mol−1
Heat of Formation -2823.6 ± 16.7 kJ·mol−1
Dipole Moment 9.16 ± 1.08 D
Volume 699.82 Å 3
Surface Area 474.99 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
InChIKey JFRBSPYTAOMPAY-WVSUBDOOSA-O
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Elements C Cl H O N P