O-{[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)Tetrahydro-2-Furanyl]Methyl} S-{[(2S,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)Tetrahydro-2-Furanyl]Methyl} Hydrogen Phosphorothioate

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Properties Simple | Detailed

Formula C20H27N4O11PS
IUPAC Name [(2s,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-ium-5-id-1-yl)tetrahydrofuran-2-yl]methylsulfanyl-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphinic acid
Molecular Mass 562.487 g·mol−1
Heat of Formation -2182.6 ± 16.7 kJ·mol−1
Dipole Moment 4.14 ± 1.08 D
Volume 609.06 Å 3
Surface Area 501.79 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methoxy-[[(2s,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methylthio]phosphinic acid
  • [(2s,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2s,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]phosphinic acid
  • [(2s,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[(2s,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methylsulfanyl]phosphinic acid
  • [(2s,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[[(2s,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methylthio]phosphinic acid
  • d(tpst)
  • thymidine, thymidylyl-(3'-5')-5'-thio-
  • thymidyl-ps-thymidine
  • thymidylyl(3'-5')-5'-thio-5'-deoxythymidine
  • tpst
CAS Number(s)
  • 27089-50-5
  • 35931-57-8
InChIKey PHZCGZLSWODRIJ-KPRKPIBOSA-N
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