2-Chloro-5'-O-[Hydroxy(Phosphonomethyl)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C11H16ClN5O9P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-amino-2-chloro-purine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid
Molecular Mass 459.673 g·mol−1
Heat of Formation -1879.7 ± 16.7 kJ·mol−1
Dipole Moment 2.85 ± 1.08 D
Volume 453.7 Å 3
Surface Area 388.92 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • 2-chloro-5'-adenylyl methylenediphosphonate
  • 2-chloro-aopopcp
  • [[(2r,3s,4r,5r)-5-(6-amino-2-chloro-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
  • [[(2r,3s,4r,5r)-5-(6-amino-2-chloro-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid
  • [[(2r,3s,4r,5r)-5-(6-amino-2-chloro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid
  • [[(2r,3s,4r,5r)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CAS Number(s)
  • 35057-44-4
InChIKey INCBEFXULMHULH-KQYNXXCUSA-N
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