6-Amino-9-{(2R,3R,4S,5R)-3-Hydroxy-4-(Phosphonooxy)-5-[(3S,5S,9S)-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14,19-Trioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3Lambda~5~,5Lambda~5~-Diphosphahenicos-1-Yl]Tetrahydro-2-Furanyl}-7H-Purin-9-Ium

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Properties Simple | Detailed

Formula C24H41N7O17P3S+
IUPAC Name s-[2-[3-[[(2s)-4-[[[(2r,3s,4r,5r)-5-(6-amino-7h-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
Molecular Mass 824.605 g·mol−1
Heat of Formation -1033.8 ± 16.7 kJ·mol−1
Dipole Moment 10.50 ± 1.08 D
Volume 756.96 Å 3
Surface Area 548.4 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy -2.90 ± eV
Point Group Symmetry C1
Synonyms
  • propanethioic acid s-[2-[3-[[(2s)-4-[[[(2r,3s,4r,5r)-5-(6-amino-7h-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
  • propanethioic acid s-[2-[[3-[[(2s)-4-[[[(2r,3s,4r,5r)-5-(6-amino-7h-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • s-[2-[3-[[(2s)-4-[[[(2r,3s,4r,5r)-5-(6-amino-7h-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] propanethioate
  • s-[2-[3-[[(2s)-4-[[[(2r,3s,4r,5r)-5-(6-amino-7h-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] propanethioate
InChIKey VHESAZAWKLOYOS-JCMJOFAMSA-O
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