4-Amino-1-[3-O-(4-Benzoylbenzoyl)-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-α-D-Ribofuranosyl]-2(1H)-Pyrimidinone

Molecule SVG Image

Properties Simple | Detailed

Formula C23H24N3O16P3
IUPAC Name formaldehyde; [[(z)-[(5e)-5-[(3-isocyanato-1-azoniacyclopropa-1,3-dien-2-yl)methylimino]-3,4-dioxo-tetrahydrofuran-2-ylidene]methoxy]-oxido-phosphoryl] (3-oxo-1,2,3λ5-dioxaphosphiran-3-yl) phosphate
Molecular Mass 691.368 g·mol−1
Heat of Formation -3480.3 ± 16.7 kJ·mol−1
Dipole Moment 10.46 ± 1.08 D
Volume 694.7 Å 3
Surface Area 517.56 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.70 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-o-(4-benzoyl)benzoyl ctp
  • 3'-o-(4-benzoyl)benzoylcytidine 5'-triphosphate
  • 4-(benzoyl)benzoic acid [(2r,3s,4r,5s)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] ester
  • 4-(oxo-phenylmethyl)benzoic acid [(2r,3s,4r,5s)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]oxymethyl]-3-tetrahydrofuranyl] ester
  • [(2r,3s,4r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]oxolan-3-yl] 4-phenylcarbonylbenzoate
  • [(2r,3s,4r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] 4-(benzoyl)benzoate
  • [(2r,3s,4r,5s)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-(benzoyl)benzoate
CAS Number(s)
  • 104960-26-1
InChIKey PEJABEOPPRBHPT-OTNPHJDUSA-N
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