5'-O-[{[{2-[(2-Aminobenzoyl)Oxy]Ethoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Cytidine

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Properties Simple | Detailed

Formula C18H24N4O13P2
IUPAC Name 2-[[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-3-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyethyl 2-aminobenzoate
Molecular Mass 566.350 g·mol−1
Heat of Formation -2829.6 ± 16.7 kJ·mol−1
Dipole Moment 5.08 ± 1.08 D
Volume 570.99 Å 3
Surface Area 394.08 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
Synonyms
  • 1aa
  • 2-[[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyethyl 2-aminobenzoate
  • 2-[[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyethyl 2-aminobenzoate
  • 2-aminobenzoic acid 2-[[[(2r,3s,4r,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyethyl ester
  • 2-aminobenzoic acid 2-[[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl ester
  • 5'-o-[({[(2-{[(2-aminophenyl)carbonyl]oxy}ethyl)oxy]phosphinato}oxy)phosphinato]cytidine
InChIKey PGXVRIOOHRVKLC-DTZQCDIJSA-N
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