2-(Methylsulfanyl)Adenosine 5'-(Tetrahydrogen Triphosphate)

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Properties Simple | Detailed

Formula C11H18N5O13P3S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-amino-2-methylsulfanyl-purine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 553.273 g·mol−1
Heat of Formation -3070.4 ± 16.7 kJ·mol−1
Dipole Moment 8.77 ± 1.08 D
Volume 524.22 Å 3
Surface Area 426.47 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
Synonyms
  • 2-mesatp
  • [(2r,3s,4r,5r)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(methylthio)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(methylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
InChIKey XNOBOKJVOTYSJV-KQYNXXCUSA-N
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