9-{5-O-[Hydroxy(Phosphonooxy)Phosphoryl]-α-D-Arabinofuranosyl}-2-(Methylsulfanyl)-9H-Purin-6-Amine

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Properties Simple | Detailed

Formula C11H17N5O10P2S
IUPAC Name [[5-(6-amino-2-methylsulfanyl-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate
Molecular Mass 473.293 g·mol−1
Heat of Formation -2196.3 ± 16.7 kJ·mol−1
Dipole Moment 1.52 ± 1.08 D
Volume 466.97 Å 3
Surface Area 387.04 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy -1.32 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4s,5s)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4s,5s)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4s,5s)-5-[6-amino-2-(methylthio)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4s,5s)-5-[6-amino-2-(methylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
InChIKey WLMZTKAZJUWXCB-KMPDEGCQSA-N
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