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

Molecule SVG Image

Properties Simple | Detailed

Formula C20H27ClN7O6P
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-n-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid
Molecular Mass 527.898 g·mol−1
Heat of Formation -1061.1 ± 16.7 kJ·mol−1
Dipole Moment 2.61 ± 1.08 D
Volume 570.12 Å 3
Surface Area 431.48 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy 2.43 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-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-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-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-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-n-[[4-(2-chloroethyl-methylamino)phenyl]methyl]phosphonamidic acid
  • adenosine monophosphate-4-(n-2-chloroethyl-n-methylamino)benzylamidate
  • adenosine, 5'-(hydrogen ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidate)
  • adenosine, 5'-(hydrogen(p-((2-chloroethyl)methylamino)benzyl)phosphoramidate)
  • amp-4-(n-2-chloroethyl-n-methylamino)benzylamidate
  • amp-cmb
CAS Number(s)
  • 32455-51-9
InChIKey HZJTWAKQXMPJCT-WVSUBDOOSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C Cl H O N P