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

Molecule SVG Image

Properties Simple | Detailed

Formula C32H46N7O20P3S
IUPAC Name [(2r,3s,4s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy(oxo)phosphaniumyl] phosphate; s-[2-[3-[[(1r,3r)-1,3-dihydroxy-2,2-dimethyl-cyclopropanecarbonyl]amino]propanoylamino]ethyl] (e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioate
Molecular Mass 973.729 g·mol−1
Heat of Formation -3880.3 ± 16.7 kJ·mol−1
Dipole Moment 12.43 ± 1.08 D
Volume 1018.73 Å 3
Surface Area 868.95 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -1.21 ± 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
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S