3-butyl-7-methyl-8-(quinolin-2-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-(quinolin-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-(2-quinolylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[(2-quinolinylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-(quinolin-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[(2-quinolylthio)methyl]xanthine Formula: C20H21N5O2S MolecularWeight: 395.47804

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4C=C3)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4C=C3)C

InChI

InChI=1S/C20H21N5O2S/c1-3-4-11-25-18-17(19(26)23-20(25)27)24(2)15(22-18)12-28-16-10-9-13-7-5-6-8-14(13)21-16/h5-10H,3-4,11-12H2,1-2H3,(H,23,26,27)