8-(2-hydroxyethylsulfanyl)-3-methyl-1,7-bis(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(2-hydroxyethylsulfanyl)-3-methyl-1,7-bis(phenylmethyl)purine-2,6-dione Openeye Name: 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 8-(2-hydroxyethylthio)-3-methyl-1,7-bis(phenylmethyl)purine-2,6-dione IUPAC Name: 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 1,7-dibenzyl-8-(2-hydroxyethylthio)-3-methyl-xanthine Formula: C22H22N4O3S MolecularWeight: 422.50008

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SCCO)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SCCO)CC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O3S/c1-24-19-18(20(28)26(22(24)29)15-17-10-6-3-7-11-17)25(21(23-19)30-13-12-27)14-16-8-4-2-5-9-16/h2-11,27H,12-15H2,1H3