(4Ar,6R,7R,7Ar)-6-{6-Amino-8-[(4-Chlorophenyl)Sulfanyl]-9H-Purin-9-Yl}-7-Methoxytetrahydro-4H-Furo[3,2-D][1,3,2]Dioxaphosphinin-2-Ol 2-Oxide

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Properties Simple | Detailed

Formula C17H17ClN5O6PS
IUPAC Name 9-[(2s,4ar,6r,7r,7ar)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanyl-purine-1,3,7-triium-6-amine
Molecular Mass 485.839 g·mol−1
Heat of Formation -898.0 ± 16.7 kJ·mol−1
Dipole Moment 2.67 ± 1.08 D
Volume 491.36 Å 3
Surface Area 403.58 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • 8-(4-chlorophenyl)sulfanyl-9-[(1r,6r,8r,9r)-3-hydroxy-9-methoxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]purin-6-amine
  • 8-[(4-chlorophenyl)thio]-9-[(1r,6r,8r,9r)-3-hydroxy-9-methoxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-6-purinamine
  • [8-[(4-chlorophenyl)thio]-9-[(1r,6r,8r,9r)-3-hydroxy-3-keto-9-methoxy-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]purin-6-yl]amine
InChIKey BCGHHRAUZWOTNH-XNIJJKJLSA-N
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