7-[(3,4-diethoxyphenyl)methyl]-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[(3,4-diethoxyphenyl)methyl]-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(3,4-diethoxyphenyl)methyl]-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(3,4-diethoxyphenyl)methyl]-8-[(2-fluorophenyl)methylthio]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(3,4-diethoxyphenyl)methyl]-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(3,4-diethoxybenzyl)-8-[(2-fluorobenzyl)thio]-1,3-dimethyl-xanthine Formula: C25H27FN4O4S MolecularWeight: 498.569683

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)CN2C3=C(N=C2SCC4=CC=CC=C4F)N(C(=O)N(C3=O)C)C)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)CN2C3=C(N=C2SCC4=CC=CC=C4F)N(C(=O)N(C3=O)C)C)OCC

InChI

InChI=1S/C25H27FN4O4S/c1-5-33-19-12-11-16(13-20(19)34-6-2)14-30-21-22(28(3)25(32)29(4)23(21)31)27-24(30)35-15-17-9-7-8-10-18(17)26/h7-13H,5-6,14-15H2,1-4H3