5'-O-[{[({4-[(2-Chloroethyl)(Methyl)Amino]Benzyl}Amino)(Hydroxy)Phosphoryl]Oxy}(Phosphonooxy)Phosphoryl]-2'-Deoxyadenosine

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Properties Simple | Detailed

Formula C20H29ClN7O11P3
IUPAC Name [[(2r,3s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-phosphonooxy-phosphoryl]oxy-n-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid
Molecular Mass 671.859 g·mol−1
Heat of Formation -2631.9 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 704.95 Å 3
Surface Area 481.34 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
InChIKey HSFHKUYDMHPOSJ-AGZGJUBISA-N
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Elements C Cl H O N P