5'-O-[{[({[(2-Chloroethyl)(Methyl)Amino](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C13H22ClN6O12P3
IUPAC Name [[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-n-(2-chloroethyl)-n-methyl-phosphonamidic acid
Molecular Mass 582.721 g·mol−1
Heat of Formation -2835.5 ± 16.7 kJ·mol−1
Dipole Moment 2.80 ± 1.08 D
Volume 576.87 Å 3
Surface Area 466.84 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
Synonyms
  • [[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-n-(2-chloroethyl)-n-methylphosphonamidic acid
  • [[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-n-(2-chloroethyl)-n-methyl-phosphonamidic acid
  • [[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-n-(2-chloroethyl)-n-methyl-phosphonamidic acid
  • [[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-n-(2-chloroethyl)-n-methylphosphonamidic acid
  • adenosine triphosphate gamma-(n-(2-chloroethyl)-n-methyl)amide
  • cma-atp
CAS Number(s)
  • 90906-29-9
InChIKey AKGHJVKNYSFKIC-QYVSTXNMSA-N
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