5'-O-[{[{[({4-[(2-Chloroethyl)(Methyl)Amino]Benzyl}Amino)(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Adenosine

Molecule SVG Image

Properties Simple | Detailed

Formula C20H29ClN7O12P3
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-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid
Molecular Mass 687.858 g·mol−1
Heat of Formation -2742.9 ± 16.7 kJ·mol−1
Dipole Moment 6.65 ± 1.08 D
Volume 721.59 Å 3
Surface Area 540.18 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy -1.19 ± 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-[[4-(2-chloroethyl-methylamino)phenyl]methyl]phosphonamidic acid
  • [[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-n-[[4-(2-chloroethyl-methyl-amino)phenyl]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-[4-(2-chloroethyl-methyl-amino)benzyl]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-[[4-(2-chloroethyl-methyl-amino)phenyl]methyl]phosphonamidic acid
  • [[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-n-[[4-(2-chloroethyl-methylamino)phenyl]methyl]phosphonamidic acid
  • adenosine triphosphate-gamma-4-(n-2-chloroethyl-n-methylamino)benzylamidate
  • atp-cmb
  • atp-gcmab
CAS Number(s)
  • 57835-10-6
InChIKey CLFQVMWOGTYGOS-WVSUBDOOSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C Cl H O N P