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

Systemtic Name: [3-[1-[[2-azanyl-6-(4-nitrophenyl)sulfanyl-purin-9-yl]methyl]-2-methyl-cyclopropyl]oxy-1,1,1,5,5,5-hexakis(fluoranyl)pentan-3-yl]phosphonic acid Openeye Name: [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanyl-purin-9-yl]methyl]-2-methyl-cyclopropoxy]-3,3,3-trifluoro-1-(2,2,2-trifluoroethyl)propyl]phosphonic acid CAS Name: [3-[1-[[2-amino-6-[(4-nitrophenyl)thio]-9-purinyl]methyl]-2-methylcyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid IUPAC Name: [3-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid Traditional Name: [1-[1-[[2-amino-6-[(4-nitrophenyl)thio]purin-9-yl]methyl]-2-methyl-cyclopropoxy]-3,3,3-trifluoro-1-(2,2,2-trifluoroethyl)propyl]phosphonic acid Formula: C21H21F6N6O6PS MolecularWeight: 630.45722

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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)