ChemSpider 2D Image | Bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(2-methoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate | C19H20F6N5O5PS

Bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(2-methoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate

  • Molecular FormulaC19H20F6N5O5PS
  • Average mass575.422 Da
  • Monoisotopic mass575.082703 Da
  • ChemSpider ID431468

More details:

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

[(2-{2-Amino-6-[(2-méthoxyphényl)sulfanyl]-9H-purin-9-yl}éthoxy)méthyl]phosphonate de bis(2,2,2-trifluoroéthyle) [French] [ACD/IUPAC Name]
Bis(2,2,2-trifluorethyl)-[(2-{2-amino-6-[(2-methoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonat [German] [ACD/IUPAC Name]
Bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(2-methoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate [ACD/IUPAC Name]
Phosphonic acid, P-[[2-[2-amino-6-[(2-methoxyphenyl)thio]-9H-purin-9-yl]ethoxy]methyl]-, bis(2,2,2-trifluoroethyl) ester [ACD/Index Name]
{2-[2-Amino-6-(2-methoxy-phenylsulfanyl)-purin-9-yl]-ethoxymethyl}-phosphonic acid bis-(2,2,2-trifluoro-ethyl) ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL322486/
Phosphonic acid, [[2-[2-amino-6-[(2-methoxyphenyl)thio]-9H-purin-9-yl]ethoxy]methyl]-, bis(2,2,2-trifluoroethyl) ester

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

AIDS122317 [DBID]
AIDS-122317 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 640.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.8±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 118.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.96
ACD/KOC (pH 5.5): 2218.48
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.34
ACD/KOC (pH 7.4): 2221.00
Polar Surface Area: 159 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 359.6±7.0 cm3

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