5'-O-[(S)-{[(R)-[2-({[5-(Dimethylamino)-1-Naphthyl]Sulfonyl}Amino)Ethoxy](Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Cytidine

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Properties Simple | Detailed

Formula C23H31N5O13P2S
IUPAC Name [[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]ethyl hydrogen phosphate
Molecular Mass 679.530 g·mol−1
Heat of Formation -2609.3 ± 16.7 kJ·mol−1
Dipole Moment 12.01 ± 1.08 D
Volume 715.53 Å 3
Surface Area 580.66 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy -1.24 ± eV
Point Group Symmetry C1
Synonyms
  • 2aa
  • 5'-o-{[({[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]oxy}phosphinato)oxy]phosphinato}cyt
  • [(2r,3s,4r,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [2-[(5-dimethylamino-1-naphthyl)sulfonylamino]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [2-[(5-dimethylamino-1-naphthyl)sulfonylamino]ethoxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [2-[(5-dimethylamino-1-naphthyl)sulfonylamino]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
InChIKey OXPWLEWKRGQJQO-BRKWEVRTSA-N
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