S-{(3R,5S,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} (2E)-3-[4-(Dimethylamino)Phenyl]-2-Propenethioate

Molecule SVG Image

Properties Simple | Detailed

Formula C32H47N8O17P3S
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] (e)-3-[4-(dimethylamino)phenyl]prop-2-enethioate
Molecular Mass 940.745 g·mol−1
Heat of Formation -3644.8 ± 16.7 kJ·mol−1
Dipole Moment 10.69 ± 1.08 D
Volume 1007.76 Å 3
Surface Area 834.54 Å 2
HOMO Energy -8.40 ± 0.55 eV
LUMO Energy -1.23 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(4-dimethylaminophenyl)prop-2-enethioic 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
  • (e)-3-(4-dimethylaminophenyl)prop-2-enethioic 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
  • 4-(n,n-dimethylamino)cinnamoyl-coa
  • dak
  • 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] (e)-3-(4-dimethylaminophenyl)prop-2-enethioate
  • 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] (e)-3-(4-dimethylaminophenyl)prop-2-enethioate
InChIKey WWUPGKDRUIPTRA-XITLLWRLSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S