2-Chloro-N-[2-[[5-(Dimethylamino)-1-Naphthyl]Sulfonylamino]Ethyl]-4-[[2-[[(1R)-1-(Hydroxymethyl)-2-Methyl-Propyl]Amino]-9-Isopropyl-Purine-1,3,7-Triium-6-Yl]Amino]Benzamide

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Properties Simple | Detailed

Formula C34H42ClN9O4S
IUPAC Name 2-chloro-n-[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]ethyl]-4-[[2-[[(1r)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purine-1,3,7-triium-6-yl]amino]benzamide
Molecular Mass 708.273 g·mol−1
Heat of Formation -382.5 ± 16.7 kJ·mol−1
Dipole Moment 11.08 ± 1.08 D
Volume 817.76 Å 3
Surface Area 575.99 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
InChIKey SBYKGTRBYXNWIV-MHZLTWQESA-O
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