2'-Deoxy-5-[(1E)-3-{[3-(Methylsulfanyl)Propanoyl]Amino}-1-Propen-1-Yl]Uridine 5'-(Tetrahydrogen Triphosphate)

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Formula C16H26N3O15P3S
IUPAC Name [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-[5-[(e)-3-(3-methylsulfanylpropanoylamino)prop-1-enyl]-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Molecular Mass 625.375 g·mol−1
Heat of Formation -3649.7 ± 16.7 kJ·mol−1
Dipole Moment 3.88 ± 1.08 D
Volume 642.81 Å 3
Surface Area 454.0 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -1.96 ± eV
Point Group Symmetry C1
Synonyms
  • 5-(3-((3-(methylthio)propionyl)amino)-1-propenyl)-2'-deoxyuridine-5'-triphosphate
  • [(2r,3s,5r)-3-hydroxy-5-[5-[(e)-3-(3-methylsulfanylpropanoylamino)prop-1-enyl]-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-[5-[(e)-3-(3-methylsulfanylpropanoylamino)prop-1-enyl]-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-[5-[(e)-3-[[3-(methylthio)-1-oxopropyl]amino]prop-1-enyl]-2,4-dioxo-1-pyrimidinyl]-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[2,4-diketo-5-[(e)-3-[3-(methylthio)propanoylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • mt-dutp
CAS Number(s)
  • 106542-91-0
InChIKey LZEISLLFMCESQQ-FIUIOTCKSA-N
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