[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methoxy]-3-Hydroxy-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methyl Phosphono Hydrogen Phosphate

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Properties Simple | Detailed

Formula C20H20N8O13P2S2
IUPAC Name [(2r,3r,4r,5r)-4-[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methoxy]-3-hydroxy-5-(6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 706.496 g·mol−1
Heat of Formation -2345.8 ± 16.7 kJ·mol−1
Dipole Moment 6.98 ± 1.08 D
Volume 712.83 Å 3
Surface Area 570.19 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,4r,5r)-4-[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)-2-tetrahydrofuranyl]methoxy]-3-hydroxy-5-(6-thioxo-3h-purin-9-yl)-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • bis(mprp)
  • inosine 5'-(trihydrogen diphosphate), 6-thio-, 5'-5'-ester with 6-thioinosine
  • p(1),p(2)-bis(6-mercaptopurine-9 beta-ribofuranoside)-5'-pyrophosphate
CAS Number(s)
  • 83385-99-3
InChIKey LPIKNCIDBJMEJO-XPWFQUROSA-N
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