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

Systemtic Name: 7-butyl-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-butyl-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 7-butyl-8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-butyl-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-butyl-8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]-1,3-dimethyl-xanthine Formula: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C22H27N5O3S/c1-4-5-11-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)31-14-17(28)26-12-10-15-8-6-7-9-16(15)13-26/h6-9H,4-5,10-14H2,1-3H3