8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(4-chlorophenyl)methyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(4-chlorophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(4-chlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1,3-benzothiazol-2-ylthio)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(1,3-benzothiazol-2-ylthio)-7-(4-chlorobenzyl)-3-methyl-xanthine Formula: C20H14ClN5O2S2 MolecularWeight: 455.94046

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4S3)CC5=CC=C(C=C5)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4S3)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C20H14ClN5O2S2/c1-25-16-15(17(27)24-18(25)28)26(10-11-6-8-12(21)9-7-11)19(23-16)30-20-22-13-4-2-3-5-14(13)29-20/h2-9H,10H2,1H3,(H,24,27,28)