5'-O-[{[{[({[(5-Bromo-4-Chloro-1H-Indol-3-Yl)Oxy](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C18H20BrClN6O16P4
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(5-bromo-4-chloro-1h-indol-3-yl)oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate
Molecular Mass 815.634 g·mol−1
Heat of Formation -3733.6 ± 16.7 kJ·mol−1
Dipole Moment 4.60 ± 1.08 D
Volume 726.51 Å 3
Surface Area 563.39 Å 2
HOMO Energy -8.17 ± 0.55 eV
LUMO Energy -1.56 ± eV
Point Group Symmetry C1
Synonyms
  • 5-bromo-4-chloro-3-indolyl tetraphospho-5'-adenosine
  • 5-bromo-4-chloro-3-indolyltetraphospho-5'-adenosine
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[[(5-bromo-4-chloro-1h-indol-3-yl)oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[[(5-bromo-4-chloro-1h-indol-3-yl)oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[[(5-bromo-4-chloro-1h-indol-3-yl)oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(5-bromo-4-chloro-1h-indol-3-yl)oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
  • bcip4a
CAS Number(s)
  • 148778-60-3
InChIKey FUAAYYAFMCNVGN-YVLZZHOMSA-N
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Elements C Cl H O N P Br