9-(5-Deoxy-β-D-Ribofuranosyl)-2-[(2,4-Dinitrophenyl)Sulfanyl]-6-[(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)Oxy]-9H-Purine

Molecule SVG Image

Properties Simple | Detailed

Formula C16H17N6O17P3S
IUPAC Name [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-2-(2,4-dinitrophenyl)sulfanyl-purine-1,3,7-triium-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Molecular Mass 690.322 g·mol−1
Heat of Formation -3017.1 ± 16.7 kJ·mol−1
Dipole Moment 6.42 ± 1.08 D
Volume 638.74 Å 3
Surface Area 471.85 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.82 ± eV
Point Group Symmetry C1
Synonyms
  • (s-dinitrophenyl)-6-mercaptopurine riboside triphosphate
  • 9h-purine, 6-((2,4-dinitrophenyl)thio)-9-(5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-ribofuranosyl)-
  • [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyl-2-tetrahydrofuranyl]-2-[(2,4-dinitrophenyl)thio]-6-purinyl] (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyl-oxolan-2-yl]-2-(2,4-dinitrophenyl)sulfanyl-purin-6-yl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-2-(2,4-dinitrophenyl)sulfanyl-purin-6-yl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-2-[(2,4-dinitrophenyl)thio]purin-6-yl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyloxolan-2-yl]-2-(2,4-dinitrophenyl)sulfanylpurin-6-yl] (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • dmrt
CAS Number(s)
  • 51640-19-8
InChIKey ABUGVBRDFWGJRD-CHOYNLESSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S