S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3Lambda~5~,5Lambda~5~-Diphosphaheptadecan-17-Yl} Propanethioate

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Properties Simple | Detailed

Formula C24H40N7O17P3S
IUPAC Name s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-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
Molecular Mass 823.597 g·mol−1
Heat of Formation -3842.5 ± 16.7 kJ·mol−1
Dipole Moment 10.91 ± 1.08 D
Volume 864.99 Å 3
Surface Area 712.91 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-phosphoadenosine 5'-(3-{(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
  • 9h-purin-6-amine,9-[5-o-[hydroxy[[hydroxy[[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxopropyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-o-phosphono-beta-d-ribof
  • coenzyme a, s-propanoate
  • coenzyme a, s-propionate
  • n-propionyl coa
  • propanethioic acid s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-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-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • propionoyl-coa
  • propionyl coa
  • s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-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-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-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
  • s-propionylcoenzyme a
InChIKey QAQREVBBADEHPA-IEXPHMLFSA-N
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