ChemSpider 2D Image | Bis(2,2,2-trifluoroethyl) ({2-[2-amino-6-(phenylsulfanyl)-9H-purin-9-yl]ethoxy}methyl)phosphonate | C18H18F6N5O4PS

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

  • Molecular FormulaC18H18F6N5O4PS
  • Average mass545.396 Da
  • Monoisotopic mass545.072144 Da
  • ChemSpider ID184744

More details:

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

({2-[2-Amino-6-(phénylsulfanyl)-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-(phenylsulfanyl)-9H-purin-9-yl]ethoxy}methyl)phosphonat [German] [ACD/IUPAC Name]
Bis(2,2,2-trifluoroethyl) ({2-[2-amino-6-(phenylsulfanyl)-9H-purin-9-yl]ethoxy}methyl)phosphonate [ACD/IUPAC Name]
Phosphonic acid, P-[[2-[2-amino-6-(phenylthio)-9H-purin-9-yl]ethoxy]methyl]-, bis(2,2,2-trifluoroethyl) ester [ACD/Index Name]
[2-(2-Amino-6-phenylsulfanyl-purin-9-yl)-ethoxymethyl]-phosphonic acid bis-(2,2,2-trifluoro-ethyl) ester
193681-12-8 [RN]
22177-92-0 [RN]
Alamifovir (MCC478)
bis(2,2,2-trifluoroethyl) ((2-(2-amino-6-(phenylthio)-9H-purin-9-yl)ethoxy)methyl)phosphonate

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

AIDS122308 [DBID]
AIDS-122308 [DBID]
LY 582563 [DBID]
MCC 478 [DBID]
MCC-478 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 635.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.4±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.65
ACD/KOC (pH 5.5): 1819.30
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.03
ACD/KOC (pH 7.4): 1822.06
Polar Surface Area: 149 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 338.0±7.0 cm3

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