N-[2-(Methylsulfanyl)Ethyl]-2-[(3,3,3-Trifluoropropyl)Sulfanyl]Adenosine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C16H23F3N5O7PS2
IUPAC Name [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purine-1,3,7-triium-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 549.482 g·mol−1
Heat of Formation -2043.1 ± 16.7 kJ·mol−1
Dipole Moment 3.85 ± 1.08 D
Volume 566.61 Å 3
Surface Area 461.73 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 2.12 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-[2-(methylthio)ethylamino]-2-(3,3,3-trifluoropropylthio)-9-purinyl]-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-[2-(methylthio)ethylamino]-2-(3,3,3-trifluoropropylthio)purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • ar-c69931mx
InChIKey KVLRBRZHCOVMNX-IDTAVKCVSA-N
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