5'-O-[{[(2S)-2-Amino-4-(Methylsulfanyl)Butanoyl]Oxy}(Hydroxy)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C15H23N6O8PS
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2s)-2-amino-4-methylsulfanyl-butanoate
Molecular Mass 478.417 g·mol−1
Heat of Formation -1525.0 ± 16.7 kJ·mol−1
Dipole Moment 1.03 ± 1.08 D
Volume 505.87 Å 3
Surface Area 369.22 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy 2.46 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-(methylthio)butanoic acid [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] ester
  • (2s)-2-amino-4-(methylthio)butyric acid [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] ester
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2s)-2-amino-4-methylsulfanyl-butanoate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2s)-2-amino-4-methylsulfanyl-butanoate
InChIKey RZQLXQQLNKBFRX-TWBCTODHSA-N
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