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

Systemtic Name: 1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[(2-chloro-6-fluoro-phenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(2-chloro-6-fluoro-benzyl)-8-(3-methoxyphenoxy)-3,7-dimethyl-xanthine Formula: C21H18ClFN4O4 MolecularWeight: 444.843423

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1OC3=CC(=CC=C3)OC)N(C(=O)N(C2=O)CC4=C(C=CC=C4Cl)F)C

Isomeric SMILES

CN1C2=C(N=C1OC3=CC(=CC=C3)OC)N(C(=O)N(C2=O)CC4=C(C=CC=C4Cl)F)C

InChI

InChI=1S/C21H18ClFN4O4/c1-25-17-18(24-20(25)31-13-7-4-6-12(10-13)30-3)26(2)21(29)27(19(17)28)11-14-15(22)8-5-9-16(14)23/h4-10H,11H2,1-3H3