5'-O-[(S)-{[(S)-{[(R)-[(2-Amino-2-Oxoethyl)Sulfanyl](Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C12H19N6O13P3S
IUPAC Name (2-amino-2-oxo-ethyl)sulfanyl-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid
Molecular Mass 580.298 g·mol−1
Heat of Formation -3034.1 ± 16.7 kJ·mol−1
Dipole Moment 3.53 ± 1.08 D
Volume 557.64 Å 3
Surface Area 401.44 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -1.47 ± eV
Point Group Symmetry C1
Synonyms
  • (2-amino-2-oxo-ethyl)sulfanyl-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid
  • (2-amino-2-oxo-ethyl)sulfanyl-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid
  • [(2-amino-2-keto-ethyl)thio]-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid
  • [(2-amino-2-oxoethyl)thio]-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
  • thiophosphoric acid o-((adenosyl-phospho)phospho)-s-acetamidyl-diester
InChIKey ZAOVTTQZIXCKOL-JJNLEZRASA-N
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