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

Systemtic Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3,7-trimethyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-1,3,7-trimethyl-purine-2,6-dione CAS Name: 8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-1,3,7-trimethylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]-1,3,7-trimethyl-xanthine Formula: C19H21N5O3S MolecularWeight: 399.46674

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C19H21N5O3S/c1-21-15-16(22(2)19(27)23(3)17(15)26)20-18(21)28-11-14(25)24-9-8-12-6-4-5-7-13(12)10-24/h4-7H,8-11H2,1-3H3