8-({(E)-2-[(Chloroacetyl)Amino]Vinyl}Sulfanyl)Adenosine 5'-(Dihydrogen Phosphate)

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Formula C14H18ClN6O8PS
IUPAC Name (e)-2-[6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purine-1,3,7-triium-8-yl]sulfanylethylidene-(2-chloroacetyl)ammonium
Molecular Mass 496.820 g·mol−1
Heat of Formation -1494.3 ± 16.7 kJ·mol−1
Dipole Moment 8.43 ± 1.08 D
Volume 497.58 Å 3
Surface Area 398.61 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • 8-(chloroacetylaminoethylthio)cyclic amp
  • 8-caet-camp
  • [(2r,3s,4r,5r)-5-[6-amino-8-[(e)-2-(2-chloroethanoylamino)ethenyl]sulfanyl-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-[(e)-2-[(2-chloroacetyl)amino]ethenyl]sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-[(e)-2-[(2-chloroacetyl)amino]vinyl]sulfanyl-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-[[(e)-2-[(2-chloro-1-oxoethyl)amino]vinyl]thio]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-[[(e)-2-[(2-chloroacetyl)amino]vinyl]thio]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • adenosine, 8-((2-((chloroacetyl)amino)ethyl)thio)-, cyclic 3',5'-(hydrogen phosphate)
CAS Number(s)
  • 65259-76-9
InChIKey SJCJHWOCFCZYSR-QPFBEWOZSA-N
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