7-butyl-1,3-dimethyl-8-[(2-oxidanylidene-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione

Systemtic Name: 7-butyl-1,3-dimethyl-8-[(2-oxidanylidene-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-butyl-1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione CAS Name: 7-butyl-1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylthio]purine-2,6-dione IUPAC Name: 7-butyl-1,3-dimethyl-8-[(2-oxo-1H-quinolin-4-yl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-butyl-8-[(2-keto-1H-quinolin-4-yl)methylthio]-1,3-dimethyl-xanthine Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1SCC3=CC(=O)NC4=CC=CC=C43)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCN1C2=C(N=C1SCC3=CC(=O)NC4=CC=CC=C43)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C21H23N5O3S/c1-4-5-10-26-17-18(24(2)21(29)25(3)19(17)28)23-20(26)30-12-13-11-16(27)22-15-9-7-6-8-14(13)15/h6-9,11H,4-5,10,12H2,1-3H3,(H,22,27)