4-Amino-1-[2-Deoxy-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Erythro-Pentofuranosyl]-1,3,5-Triazin-2(1H)-One

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Properties Simple | Detailed

Formula C8H15N4O13P3+
IUPAC Name [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Molecular Mass 468.145 g·mol−1
Heat of Formation -3182.4 ± 16.7 kJ·mol−1
Dipole Moment 3.62 ± 1.08 D
Volume 432.94 Å 3
Surface Area 360.78 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,5-triazin-2(1h)-one, 4-amino-1-(2-deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-
  • 5-aza-2'-deoxycytidine-5'-triphosphate
  • 5-aza-dctp
  • [(2r,3s,5r)-5-(4-amino-2-keto-s-triazin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
CAS Number(s)
  • 72052-96-1
InChIKey GCYYBBDIYHRTCW-KVQBGUIXSA-N
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