5'-Chloro-5'-Deoxy-3'-O-[Hydroxy(4-Nitrophenoxy)Phosphoryl]Thymidine

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Properties Simple | Detailed

Formula C16H17ClN3O9P
IUPAC Name [(2s,3s,5r)-2-(chloromethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] (4-nitrophenyl) hydrogen phosphate
Molecular Mass 461.748 g·mol−1
Heat of Formation -1516.7 ± 16.7 kJ·mol−1
Dipole Moment 9.48 ± 1.08 D
Volume 472.27 Å 3
Surface Area 404.16 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy -1.56 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-thymidylic acid, 5'-chloro-5'-deoxy-, mono(4-nitrophenyl) ester
  • 5'-deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate
  • 5-dctnp
  • [(2s,3s,5r)-2-(chloromethyl)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl] (4-nitrophenyl) hydrogen phosphate
  • [(2s,3s,5r)-2-(chloromethyl)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-tetrahydrofuranyl] (4-nitrophenyl) hydrogen phosphate
  • [(2s,3s,5r)-2-(chloromethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
  • [(2s,3s,5r)-2-(chloromethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] (4-nitrophenyl) hydrogen phosphate
  • [(2s,3s,5r)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
CAS Number(s)
  • 80214-53-5
InChIKey GALYADCVSKPUMN-BFHYXJOUSA-N
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Elements C Cl H O N P