9-{5-O-[Hydroxy(Phosphonooxy)Phosphoryl]-β-D-Ribofuranosyl}-1,9-Dihydro-6H-Purine-6-Thione

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Properties Simple | Detailed

Formula C10H15N4O10P2S
IUPAC Name [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purine-1,7-diium-4-id-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 445.259 g·mol−1
Heat of Formation -2044.7 ± 16.7 kJ·mol−1
Dipole Moment 15.49 ± 1.08 D
Volume 432.65 Å 3
Surface Area 372.56 Å 2
HOMO Energy -7.87 ± 0.55 eV
LUMO Energy -1.57 ± eV
Point Group Symmetry C1
Synonyms
  • 6-mercaptopurine ribonucleoside 5'-diphosphate
  • 6-mpr 5'-dp
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-thioxo-3h-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • inosine 5'-(trihydrogen diphosphate), 6-thio-
CAS Number(s)
  • 805-63-0
InChIKey MHJZYMCYLFGDRD-KQYNXXCUSA-N
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