[(2R,3S,5R)-3-{[{[(2R,3S,5R)-5-(5-Bromo-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3-Hydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}-5-(2,6-Diamino-9H-Purin-9-Yl)Tetrahydro-2-Furanyl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C19H17BrN8O13P2
IUPAC Name (1s,5r)-n-(2-bromoethynyl)-4,6-dioxabicyclo[3.1.0]hexan-3-imine; [(2s,3s,5r)-5-[(5e)-4-(1-carbonisocyanatidoyldiazirin-3-yl)-5-cyanoimino-imidazol-1-yl]-2-phosphooxycarbonyl-tetrahydrofuran-3-yl] methyl phosphate
Molecular Mass 707.236 g·mol−1
Heat of Formation -960.3 ± 16.7 kJ·mol−1
Dipole Moment 9.70 ± 1.08 D
Volume 648.44 Å 3
Surface Area 442.65 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy -2.82 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,5r)-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2r,3s,5r)-5-(2,6-diaminopurin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2r,3s,5r)-5-(5-bromo-2,4-dioxo-1-pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl [(2r,3s,5r)-5-(2,6-diamino-9-purinyl)-2-(phosphonooxymethyl)-3-tetrahydrofuranyl] hydrogen phosphate
  • [(2r,3s,5r)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl [(2r,3s,5r)-5-(2,6-diaminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
  • [(2r,3s,5r)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2r,3s,5r)-5-(2,6-diaminopurin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2r,3s,5r)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2r,3s,5r)-5-(2,6-diaminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
  • pada-5-bdu
  • poly(2-aminodeoxyadenylate-5-bromodeoxyuridylate)
CAS Number(s)
  • 104576-80-9
InChIKey CVMVPEWQQYHVAR-LSUSWQKBSA-N
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Elements C H O N P Br