3'-Azido-5'-O-[Bis(4-Nitrophenoxy)Phosphoryl]-3'-Deoxythymidine

Molecule SVG Image

Properties Simple | Detailed

Formula C22H20N7O11P
IUPAC Name dinitronium; imino-[5-(5-methylene-2,6-dioxo-4h-pyrimidin-1-ium-3-yl)tetrahydrofuran-3-yl]imino-ammonium; isopropenyl methyl phosphate; prop-1-yne
Molecular Mass 589.408 g·mol−1
Heat of Formation -1016.0 ± 16.7 kJ·mol−1
Dipole Moment 4.22 ± 1.08 D
Volume 623.68 Å 3
Surface Area 496.9 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy 0.90 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-azido-3'-deoxythymidine 5'-bis(4-nitrophenyl)phosphate
  • 5'-thymidylic acid, 3'-azido-3'-deoxy-, bis(4-nitrophenyl) ester
  • [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl bis(4-nitrophenyl) phosphate
  • [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl bis(4-nitrophenyl) phosphate
  • [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(4-nitrophenyl) phosphate
  • phosphoric acid [(2s,3s,5r)-3-azido-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl bis(4-nitrophenyl) ester
  • phosphoric acid [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl bis(4-nitrophenyl) ester
CAS Number(s)
  • 142629-84-3
InChIKey SZNPXGNCMDBAAE-XUVXKRRUSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P C H O N