5'-O-[({[Dichloro(Phosphono)Methyl](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]-2-(Propylsulfanyl)Adenosine

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Formula C14H22Cl2N5O12P3S
IUPAC Name [[[[(2r,3s,4r,5r)-5-(6-amino-2-propylsulfanyl-purine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-dichloro-methyl]phosphonic acid
Molecular Mass 648.243 g·mol−1
Heat of Formation -2770.5 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 615.26 Å 3
Surface Area 424.04 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy -1.83 ± eV
Point Group Symmetry C1
Synonyms
  • [[[[(2r,3s,4r,5r)-5-(6-amino-2-propylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-dichloro-methyl]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-(6-amino-2-propylsulfanyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-dichloro-methyl]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-[6-amino-2-(propylthio)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-[6-amino-2-(propylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-dichloro-methyl]phosphonic acid
InChIKey ZLIAJZQKKBOFJR-WOUKDFQISA-N
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