4-Amino-1-{5-O-[({Hydroxy[2-(Trimethylammonio)Ethoxy]Phosphoryl}Oxy)Phosphinato]-β-D-Arabinofuranosyl}-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C14H26N4O11P2
IUPAC Name [(2r,3s,4s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[2-(trimethylammonio)ethoxy]phosphoryl] phosphate
Molecular Mass 488.324 g·mol−1
Heat of Formation -2397.7 ± 16.7 kJ·mol−1
Dipole Moment 17.19 ± 1.08 D
Volume 508.35 Å 3
Surface Area 388.02 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4s,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 2-trimethylammonioethyl phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] 2-trimethylammonioethyl phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 2-trimethylazaniumylethyl phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 2-trimethylammonioethyl phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-trimethylazaniumylethyl phosphate
CAS Number(s)
  • 67463-73-4
InChIKey RZZPDXZPRHQOCG-FOUMNBMASA-N
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