N'-[(2S,5R)-5-(6-Amino-9H-Purin-9-Yl)-2-(Hydroxymethyl)-2,5-Dihydro-3-Furanyl]-N,N-Bis(2-Chloroethyl)Phosphorodiamidic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C14H20Cl2N7O4P
IUPAC Name [[(2s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]amino]-[bis(2-chloroethyl)amino]phosphinic acid
Molecular Mass 452.233 g·mol−1
Heat of Formation -717.3 ± 16.7 kJ·mol−1
Dipole Moment 6.41 ± 1.08 D
Volume 471.66 Å 3
Surface Area 373.76 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • 2',3'-bis(2-chloroethyl)aminophosphoryl-3'-amino-3'-deoxyadenosine
  • [[(2s,5r)-5-(6-amino-9-purinyl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]amino]-[bis(2-chloroethyl)amino]phosphinic acid
  • [[(2s,5r)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]amino]-[bis(2-chloroethyl)amino]phosphinic acid
  • [[(2s,5r)-5-(6-aminopurin-9-yl)-2-methylol-2,5-dihydrofuran-3-yl]amino]-[bis(2-chloroethyl)amino]phosphinic acid
  • adenosine, 3'-(((bis(2-chloroethyl)amino)hydroxyphosphinyl)amino)-3'-deoxy-, intramol. 3',2'-ester, (s)-
CAS Number(s)
  • 70894-64-3
InChIKey WRRMANBPWLZBTA-GHMZBOCLSA-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