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

Systemtic Name: 9-[[1-[1,1,1,5,5,5-hexakis(fluoranyl)-3-phosphonato-pentan-3-yl]oxy-2-methyl-cyclopropyl]methyl]-6-(4-nitrophenyl)sulfanyl-purin-2-amine Openeye Name: 9-[[2-methyl-1-[3,3,3-trifluoro-1-phosphonato-1-(2,2,2-trifluoroethyl)propoxy]cyclopropyl]methyl]-6-(4-nitrophenyl)sulfanyl-purin-2-amine CAS Name: 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxy-2-methylcyclopropyl]methyl]-6-[(4-nitrophenyl)thio]-2-purinamine IUPAC Name: 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxy-2-methylcyclopropyl]methyl]-6-(4-nitrophenyl)sulfanylpurin-2-amine Traditional Name: [9-[[2-methyl-1-[3,3,3-trifluoro-1-phosphonato-1-(2,2,2-trifluoroethyl)propoxy]cyclopropyl]methyl]-6-[(4-nitrophenyl)thio]purin-2-yl]amine Formula: C21H19F6N6O6PS-2 MolecularWeight: 628.44134

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC1(CN2C=NC3=C2N=C(N=C3SC4=CC=C(C=C4)[N+](=O)[O-])N)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-]

Isomeric SMILES

CC1CC1(CN2C=NC3=C2N=C(N=C3SC4=CC=C(C=C4)[N+](=O)[O-])N)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-]

InChI

InChI=1S/C21H21F6N6O6PS/c1-11-6-18(11,39-19(40(36,37)38,7-20(22,23)24)8-21(25,26)27)9-32-10-29-14-15(32)30-17(28)31-16(14)41-13-4-2-12(3-5-13)33(34)35/h2-5,10-11H,6-9H2,1H3,(H2,28,30,31)(H2,36,37,38)/p-2