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

Systemtic Name: [3-[1-[[2-azanyl-6-(4-methoxyphenyl)sulfanyl-purin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexakis(fluoranyl)pentan-3-yl]phosphonic acid Openeye Name: [1-[1-[[2-amino-6-(4-methoxyphenyl)sulfanyl-purin-9-yl]methyl]cyclopropoxy]-3,3,3-trifluoro-1-(2,2,2-trifluoroethyl)propyl]phosphonic acid CAS Name: [3-[1-[[2-amino-6-[(4-methoxyphenyl)thio]-9-purinyl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid IUPAC Name: [3-[1-[[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid Traditional Name: [1-[1-[[2-amino-6-[(4-methoxyphenyl)thio]purin-9-yl]methyl]cyclopropoxy]-3,3,3-trifluoro-1-(2,2,2-trifluoroethyl)propyl]phosphonic acid Formula: C21H22F6N5O5PS MolecularWeight: 601.45906

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Descriptors Computed from Structure

Canonical SMILES:

COC1=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

COC1=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/C21H22F6N5O5PS/c1-36-12-2-4-13(5-3-12)39-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)37-19(38(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)