8-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-heptyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-heptyl-3-methyl-purine-2,6-dione Openeye Name: 8-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-7-heptyl-3-methyl-purine-2,6-dione CAS Name: 8-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-7-heptyl-3-methylpurine-2,6-dione IUPAC Name: 8-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-heptyl-3-methylpurine-2,6-dione Traditional Name: 8-[[2-(4-chlorophenyl)-2-keto-ethyl]thio]-7-heptyl-3-methyl-xanthine Formula: C21H25ClN4O3S MolecularWeight: 448.9662

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H25ClN4O3S/c1-3-4-5-6-7-12-26-17-18(25(2)20(29)24-19(17)28)23-21(26)30-13-16(27)14-8-10-15(22)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,24,28,29)