[[(3R)-4-[[3-(2-Acetonylsulfanylethylamino)-3-Oxo-Propyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxo-Butoxy]-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Properties Simple | Detailed

Formula C24H42N7O17P3S
IUPAC Name [[(3r)-4-[[3-(2-acetonylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 825.613 g·mol−1
Heat of Formation -3855.0 ± 16.7 kJ·mol−1
Dipole Moment 7.19 ± 1.08 D
Volume 858.83 Å 3
Surface Area 704.34 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
InChIKey JEGMVNDMCFEHIV-NDZSKPAWSA-O
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