1-(5-O-{[(3-Bromo-2-Oxopropyl)Sulfanyl]Phosphinato}-β-D-Ribofuranosyl)-3-Carbamoylpyridinium

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Properties Simple | Detailed

Formula C14H18BrN2O8PS
IUPAC Name (3-bromo-2-oxo-propyl)sulfanyl-[[(2r,3s,4r,5r)-5-(3-carbamoyl-4h-pyridin-4-id-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinate
Molecular Mass 485.244 g·mol−1
Heat of Formation -1448.9 ± 16.7 kJ·mol−1
Dipole Moment 12.90 ± 1.08 D
Volume 451.58 Å 3
Surface Area 339.04 Å 2
HOMO Energy -8.16 ± 0.55 eV
LUMO Energy -2.33 ± eV
Point Group Symmetry C1
Synonyms
  • (3-bromo-2-oxo-propyl)sulfanyl-[[(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinate
  • (3-bromo-2-oxopropyl)sulfanyl-[[(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
  • 3-(aminocarbonyl)-1-(5-o-(((3-bromo-2-oxopropyl)thio)hydroxyphosphinyl)-beta-d-ribofuranosyl)pyridinium inner salt
  • [(2r,3s,4r,5r)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-(3-bromo-2-oxo-propyl)sulfanyl-phosphinate
  • [(3-bromo-2-keto-propyl)thio]-[[(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinate
  • [(3-bromo-2-oxopropyl)thio]-[[(2r,3s,4r,5r)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy]phosphinate
  • nicotinamide ribose 5'-o-(s-(3-bromo-2-oxopropyl))thiophosphate
  • nmns-bop
  • pyridinium, 3-(aminocarbonyl)-1-(5-o-(((3-bromo-2-oxopropyl)thio)hydroxyphosphinyl)-beta-d-ribofuranosyl)-, inner salt
CAS Number(s)
  • 150035-59-9
InChIKey QJQJPCXQNNYCCE-HKUMRIAESA-N
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