ChemSpider 2D Image | 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-fura nyl]methyl} hydrogen phosphorothioate | C20H27N4O11PS

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-fura nyl]methyl} hydrogen phosphorothioate

  • Molecular FormulaC20H27N4O11PS
  • Average mass562.487 Da
  • Monoisotopic mass562.113464 Da
  • ChemSpider ID2339872

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Hydrogénophosphorothioate de O-{[(2R,3S,5R)-3-hydroxy-5-(5-méthyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tétrahydro-2-furanyl]méthyle} et de S-{[(2S,3S,5R)-3-hydroxy-5-(5-méthyl-2,4-dioxo-3,4-dihydro -1(2H)-pyrimidinyl)tétrahydro-2-furanyl]méthyle} [French] [ACD/IUPAC Name]
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-fura nyl]methyl} hydrogen phosphorothioate [ACD/IUPAC Name]
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-fura nyl]methyl}hydrogenphosphorothioat [German] [ACD/IUPAC Name]
27089-50-5 [RN]
35931-57-8 [RN]
d(Tpst)
Thymidine, thymidylyl-(3'-5')-5'-thio-
Thymidyl-PS-thymidine
Thymidylyl(3'-5')-5'-thio-5'-deoxythymidine
TPST

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.79
ACD/LogD (pH 5.5): -6.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 74.6±3.0 dyne/cm
Molar Volume: 352.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement