(4Ar,6R,7R,7As)-6-[6-Amino-8-(Benzylsulfanyl)-9H-Purin-9-Yl]Tetrahydro-4H-Furo[3,2-D][1,3,2]Dioxaphosphinine-2,7-Diol 2-Oxide

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Properties Simple | Detailed

Formula C17H18N5O6PS
IUPAC Name (2s,4ar,6r,7r,7as)-6-(6-amino-8-benzylsulfanyl-purine-1,3,7-triium-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
Molecular Mass 451.393 g·mol−1
Heat of Formation -911.4 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 465.18 Å 3
Surface Area 399.52 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -0.77 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,6r,8r,9r)-8-[6-amino-8-(benzylthio)purin-9-yl]-3-hydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol
  • (1s,6r,8r,9r)-8-[6-amino-8-(phenylmethylsulfanyl)purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol
  • (1s,6r,8r,9r)-8-[6-amino-8-(phenylmethylthio)-9-purinyl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol
  • 8-((phenylmethyl)thio)adenosine, cyclic 3',5'-(hydrogen phosphate)
  • 8-benzylthio-camp
  • 8-s-benzyl cyclic amp
  • 8-thio-benzyl cyclic amp
CAS Number(s)
  • 32487-38-0
InChIKey XOQMHXSVDYQBOZ-XNIJJKJLSA-N
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