[(2S,5R)-5-(2-Amino-8-Bromo-6-Oxo-3,6-Dihydro-9H-Purin-9-Yl)-4-Hydroxy-2,5-Dihydro-2-Furanyl]Methyl 4,5-Dimethoxy-2-Nitrobenzyl Hydrogen Phosphate

Molecule SVG Image

Properties Simple | Detailed

Formula C19H20BrN6O11P
IUPAC Name [(2s,5r)-5-(2-amino-8-bromo-6-oxo-3h-purin-9-yl)-4-hydroxy-2,5-dihydrofuran-2-yl]methyl (4,5-dimethoxy-2-nitro-phenyl)methyl hydrogen phosphate
Molecular Mass 619.273 g·mol−1
Heat of Formation -1411.5 ± 16.7 kJ·mol−1
Dipole Moment 11.31 ± 1.08 D
Volume 588.38 Å 3
Surface Area 403.39 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • 4,5-dimethoxy-2-nitrobenzyl-8-bromo-cgmp
  • [(2s,5r)-5-(2-amino-8-bromo-6-keto-3h-purin-9-yl)-4-hydroxy-2,5-dihydrofuran-2-yl]methyl (4,5-dimethoxy-2-nitro-benzyl) hydrogen phosphate
  • [(2s,5r)-5-(2-amino-8-bromo-6-oxo-3h-purin-9-yl)-4-hydroxy-2,5-dihydrofuran-2-yl]methyl (4,5-dimethoxy-2-nitro-phenyl)methyl hydrogen phosphate
CAS Number(s)
  • 177592-89-1
InChIKey BUTRLBCVZQNKNV-HUTHGQBESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P Br