7-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylsulfanylethyl)-3H-purine-2,6-dione

Systemtic Name: 7-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylsulfanylethyl)-3H-purine-2,6-dione Openeye Name: 7-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylsulfanylethyl)-3H-purine-2,6-dione CAS Name: 7-[(2,4-dimethoxyphenyl)methyl]-1-[2-(phenylthio)ethyl]-3H-purine-2,6-dione IUPAC Name: 7-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylsulfanylethyl)-3H-purine-2,6-dione Traditional Name: 7-(2,4-dimethoxybenzyl)-1-[2-(phenylthio)ethyl]xanthine Formula: C22H22N4O4S MolecularWeight: 438.49948

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3)CCSC4=CC=CC=C4)OC

Isomeric SMILES

COC1=CC(=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3)CCSC4=CC=CC=C4)OC

InChI

InChI=1S/C22H22N4O4S/c1-29-16-9-8-15(18(12-16)30-2)13-25-14-23-20-19(25)21(27)26(22(28)24-20)10-11-31-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,28)