9-[[1-[1,1,1,5,5,5-hexakis(fluoranyl)-3-phosphonato-pentan-3-yl]oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanyl-purin-2-amine

Systemtic Name: 9-[[1-[1,1,1,5,5,5-hexakis(fluoranyl)-3-phosphonato-pentan-3-yl]oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanyl-purin-2-amine Openeye Name: 6-(p-tolylsulfanyl)-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-[(4-methylphenyl)thio]-2-purinamine IUPAC Name: 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine Traditional Name: [6-(p-tolylthio)-9-[[1-[3,3,3-trifluoro-1-phosphonato-1-(2,2,2-trifluoroethyl)propoxy]cyclopropyl]methyl]purin-2-yl]amine Formula: C21H20F6N5O4PS-2 MolecularWeight: 583.44378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CC4(CC4)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-])N

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CC4(CC4)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-])N

InChI

InChI=1S/C21H22F6N5O4PS/c1-12-2-4-13(5-3-12)38-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)36-19(37(33,34)35,8-20(22,23)24)9-21(25,26)27/h2-5,11H,6-10H2,1H3,(H2,28,30,31)(H2,33,34,35)/p-2