(2R,3R,4S,5R)-2-[6-[3-[[3-Hydroxy-5-(Hydroxymethyl)-2-Methyl-Pyridin-1-Ium-5-Id-4-Yl]Methylamino]Propylsulfanylmethylamino]Purine-1,3,7-Triium-9-Yl]-5-(Hydroxymethyl)Tetrahydrofuran-3,4-Diol

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Properties Simple | Detailed

Formula C22H32N7O6S
IUPAC Name (2r,3r,4s,5r)-2-[6-[3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridin-1-ium-5-id-4-yl]methylamino]propylsulfanylmethylamino]purine-1,3,7-triium-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Molecular Mass 522.598 g·mol−1
Heat of Formation -826.1 ± 16.7 kJ·mol−1
Dipole Moment 5.99 ± 1.08 D
Volume 591.13 Å 3
Surface Area 405.15 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy 2.37 ± eV
Point Group Symmetry C1
InChIKey CFVVAYMSRBEUKC-CIVUBGFFSA-O
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