8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-7-ethyl-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-7-ethyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-7-ethyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-7-ethyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]-7-ethyl-1,3-dimethyl-xanthine Formula: C20H23N5O3S MolecularWeight: 413.49332

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C20H23N5O3S/c1-4-25-16-17(22(2)20(28)23(3)18(16)27)21-19(25)29-12-15(26)24-10-9-13-7-5-6-8-14(13)11-24/h5-8H,4,9-12H2,1-3H3