4-[[(2R,3S,4R,5R)-5-[6-Amino-8-[(3,4-Dichlorophenyl)Methylamino]Purine-1,3,7-Triium-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxymethyl]Benzonitrile

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Formula C25H23Cl2N7O4
IUPAC Name 4-[[(2r,3s,4r,5r)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl]benzonitrile
Molecular Mass 556.401 g·mol−1
Heat of Formation -172.1 ± 16.7 kJ·mol−1
Dipole Moment 4.57 ± 1.08 D
Volume 607.68 Å 3
Surface Area 514.16 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -1.21 ± eV
Point Group Symmetry C1
InChIKey WJJGXALWRXQQHY-UMCMBGNQSA-O
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Elements H C N O Cl