(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}Methyl)-2-[3-(Chloroacetyl)-1-Pyridiniumyl]-4-Hydroxytetrahydro-3-Furanolate

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Properties Simple | Detailed

Formula C22H27ClN6O14P2
IUPAC Name (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-[3-(2-chloroacetyl)pyridin-1-ium-1-yl]-4-hydroxy-tetrahydrofuran-3-olate
Molecular Mass 696.882 g·mol−1
Heat of Formation -2652.6 ± 16.7 kJ·mol−1
Dipole Moment 8.51 ± 1.08 D
Volume 700.0 Å 3
Surface Area 465.65 Å 2
HOMO Energy -7.80 ± 0.55 eV
LUMO Energy -1.55 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-[3-(2-chloro-1-oxoethyl)-1-pyridin-1-iumyl]-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-[3-(2-chloroethanoyl)pyridin-1-ium-1-yl]-4-hydroxy-oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-[3-(2-chloroacetyl)pyridin-1-ium-1-yl]-4-hydroxy-tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-[3-(2-chloroacetyl)pyridin-1-ium-1-yl]-4-hydroxyoxolan-3-olate
  • 3-chloroacetylpyridine-adenine dinucleotide
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(chloroacetyl)-1-beta-d-ribofuranosylpyridium hydroxide, inner salt
CAS Number(s)
  • 39938-03-9
InChIKey CLRURTWFYZNXCP-RBEMOOQDSA-N
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