[3-[2-(6-chloranylpurin-9-yl)ethoxy]-1,1,1,5,5,5-hexakis(fluoranyl)pentan-3-yl]phosphonic acid

Systemtic Name: [3-[2-(6-chloranylpurin-9-yl)ethoxy]-1,1,1,5,5,5-hexakis(fluoranyl)pentan-3-yl]phosphonic acid Openeye Name: [1-[2-(6-chloropurin-9-yl)ethoxy]-3,3,3-trifluoro-1-(2,2,2-trifluoroethyl)propyl]phosphonic acid CAS Name: [3-[2-(6-chloro-9-purinyl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid IUPAC Name: [3-[2-(6-chloropurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid Traditional Name: [1-[2-(6-chloropurin-9-yl)ethoxy]-3,3,3-trifluoro-1-(2,2,2-trifluoroethyl)propyl]phosphonic acid Formula: C12H12ClF6N4O4P MolecularWeight: 456.66526

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)Cl)N=CN2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O

Isomeric SMILES

C1=NC2=C(C(=N1)Cl)N=CN2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O

InChI

InChI=1S/C12H12ClF6N4O4P/c13-8-7-9(21-5-20-8)23(6-22-7)1-2-27-10(28(24,25)26,3-11(14,15)16)4-12(17,18)19/h5-6H,1-4H2,(H2,24,25,26)