Bis(2,2,2-Trifluoroethyl) ({2-[2-Amino-6-(Phenylsulfanyl)-9H-Purin-9-Yl]Ethoxy}Methyl)Phosphonate

Molecule SVG Image

Properties Simple | Detailed

Formula C18H18F6N5O4PS
IUPAC Name 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-phenylsulfanyl-purin-2-amine
Molecular Mass 545.396 g·mol−1
Heat of Formation -1888.1 ± 16.7 kJ·mol−1
Dipole Moment 3.83 ± 1.08 D
Volume 543.58 Å 3
Surface Area 391.4 Å 2
HOMO Energy -8.37 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(phenylthio)-2-purinamine
  • 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-phenylsulfanyl-purin-2-amine
  • 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-phenylsulfanylpurin-2-amine
  • [9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(phenylthio)purin-2-yl]amine
  • alamifovir
  • bis(2,2,2-trifluoroethyl) ((2-(2-amino-6-((4-methoxyphenyl)sulfanyl)-9h-purin-9-yl)ethoxy)methyl)phosphonate
  • ly 582563
  • ly582563
  • mcc 478
  • mcc-478
  • phosphonic acid, ((2-(2-amino-6-((4-methoxyphenyl)thio)-9h-purin-9-yl)ethoxy)methyl)-, bis(2,2,2-trifluoroethyl) ester
  • phosphonic acid, [[2-[2-amino-6-(phenylthio)-9h-purin-9-yl]ethoxy]methyl]-, bis(2,2,2-trifluoroethyl) ester
CAS Number(s)
  • 193681-12-8
InChIKey JJLWXCPEQYXFFT-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C F H O N P S