9-[[1-[1,1,1,5,5,5-hexakis(fluoranyl)-3-phosphonato-pentan-3-yl]oxycyclopropyl]methyl]-6-phenylsulfanyl-purin-2-amine

Systemtic Name: 9-[[1-[1,1,1,5,5,5-hexakis(fluoranyl)-3-phosphonato-pentan-3-yl]oxycyclopropyl]methyl]-6-phenylsulfanyl-purin-2-amine Openeye Name: 6-phenylsulfanyl-9-[[1-[3,3,3-trifluoro-1-phosphonato-1-(2,2,2-trifluoroethyl)propoxy]cyclopropyl]methyl]purin-2-amine CAS Name: 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(phenylthio)-2-purinamine IUPAC Name: 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine Traditional Name: [6-(phenylthio)-9-[[1-[3,3,3-trifluoro-1-phosphonato-1-(2,2,2-trifluoroethyl)propoxy]cyclopropyl]methyl]purin-2-yl]amine Formula: C20H18F6N5O4PS-2 MolecularWeight: 569.4172

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1(CN2C=NC3=C2N=C(N=C3SC4=CC=CC=C4)N)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-]

Isomeric SMILES

C1CC1(CN2C=NC3=C2N=C(N=C3SC4=CC=CC=C4)N)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-]

InChI

InChI=1S/C20H20F6N5O4PS/c21-19(22,23)8-18(36(32,33)34,9-20(24,25)26)35-17(6-7-17)10-31-11-28-13-14(31)29-16(27)30-15(13)37-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,27,29,30)(H2,32,33,34)/p-2