9-(5-O-{Hydroxy[(Hydroxy{[Hydroxy(Methyl)Phosphoryl]Oxy}Phosphoryl)Oxy]Phosphoryl}-β-D-Ribofuranosyl)-3,9-Dihydro-6H-Purine-6-Thione

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Properties Simple | Detailed

Formula C11H18N4O12P3S
IUPAC Name [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purine-1,7-diium-4-id-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-methyl-phosphinic acid
Molecular Mass 523.267 g·mol−1
Heat of Formation -2762.1 ± 16.7 kJ·mol−1
Dipole Moment 4.21 ± 1.08 D
Volume 510.36 Å 3
Surface Area 432.64 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.58 ± eV
Point Group Symmetry C1
Synonyms
  • (snopp(ch2)p)2
  • 5'-inosinic acid, 6-thio-, monoanhydride with (phosphonomethyl)phosphonic acid
  • [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-methyl-phosphinic acid
  • [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
  • [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
  • [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-methyl-phosphinic acid
  • thioinosine 5'-(beta, gamma-methylene)triphosphate
CAS Number(s)
  • 81536-59-6
InChIKey HOYRDPDXGBKDRF-IOSLPCCCSA-N
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