7-(2-methoxyethyl)-8-(4-methylsulfanylphenyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(2-methoxyethyl)-8-(4-methylsulfanylphenyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-(2-methoxyethyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-8-[4-(methylthio)phenyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(2-methoxyethyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione Traditional Name: 3-benzyl-7-(2-methoxyethyl)-8-[4-(methylthio)phenyl]xanthine Formula: C22H22N4O3S MolecularWeight: 422.50008

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C2=C(N=C1C3=CC=C(C=C3)SC)N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

COCCN1C2=C(N=C1C3=CC=C(C=C3)SC)N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O3S/c1-29-13-12-25-18-20(23-19(25)16-8-10-17(30-2)11-9-16)26(22(28)24-21(18)27)14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,27,28)