9-(5-O-Phosphono-β-D-Ribofuranosyl)-6-(Phosphonosulfanyl)-9H-Purin-1-Ium

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Formula C10H15N4O10P2S+
IUPAC Name [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7h-purin-9-ium-6-yl]sulfanylphosphonic acid
Molecular Mass 445.259 g·mol−1
Heat of Formation -211.2 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 391.54 Å 3
Surface Area 352.5 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -2.91 ± eV
Point Group Symmetry C1
Synonyms
  • [9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-7h-purin-9-ium-6-yl]sulfanylphosphonic acid
  • [[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-tetrahydrofuranyl]-7h-purin-9-ium-6-yl]thio]phosphonic acid
  • [[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-7h-purin-9-ium-6-yl]thio]phosphonic acid
  • pgs
InChIKey NYBPOGVUIOPXHI-KQYNXXCUSA-O
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