1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(4-ethylphenoxy)-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(4-ethylphenoxy)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[(2-chloro-6-fluoro-phenyl)methyl]-8-(4-ethylphenoxy)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenoxy)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylphenoxy)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(2-chloro-6-fluoro-benzyl)-8-(4-ethylphenoxy)-3,7-dimethyl-xanthine Formula: C22H20ClFN4O3 MolecularWeight: 442.870603

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

CCC1=CC=C(C=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C22H20ClFN4O3/c1-4-13-8-10-14(11-9-13)31-21-25-19-18(26(21)2)20(29)28(22(30)27(19)3)12-15-16(23)6-5-7-17(15)24/h5-11H,4,12H2,1-3H3