S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}-1-Hydroxy-2,2-Dimethylcyclopropyl]Carbonyl}Amino)Propanoyl]Amino}Ethyl) (2E)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-2-Propenethioate

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Properties Simple | Detailed

Formula C32H44N7O20P3S
IUPAC Name s-[2-[3-[[(1r,3r)-3-[[[(2r,3s,4s,5r)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphoryloxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-2,2-dimethyl-cyclopropanecarbonyl]amino]propanoylamino]ethyl] (e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioate
Molecular Mass 971.713 g·mol−1
Heat of Formation -118.6 ± 16.7 kJ·mol−1
Dipole Moment 4.31 ± 1.08 D
Volume 971.08 Å 3
Surface Area 784.07 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy -3.10 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioic acid s-[2-[3-[[(1r,3r)-3-[[[(2r,3s,4s,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-2,2-dimethyl-cyclopropanecarbonyl]amino]propanoylamino]ethyl] ester
  • (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioic acid s-[2-[[3-[[[(1r,3r)-3-[[[(2r,3s,4s,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1-hydroxy-2,2-dimethylcyclopropyl]-oxomethyl]amino]-1-oxopropyl]amino]ethyl] ester
  • s-[2-[3-[[(1r,3r)-3-[[[(2r,3s,4s,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-2,2-dimethyl-cyclopropyl]carbonylamino]propanoylamino]ethyl] (e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioate
  • s-[2-[3-[[(1r,3r)-3-[[[(2r,3s,4s,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-2,2-dimethyl-cyclopropanecarbonyl]amino]propanoylamino]ethyl] (e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioate
  • sinapoyl coenzyme a
InChIKey HJGDVDUGXUSOGA-YMVOPXNESA-N
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