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

Systemtic Name: 3-butyl-7-ethyl-8-(quinolin-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-(2-quinolylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(2-quinolinylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-(quinolin-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(2-quinolylthio)methyl]xanthine Formula: C21H23N5O2S MolecularWeight: 409.50462

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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)CC

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5O2S/c1-3-5-12-26-19-18(20(27)24-21(26)28)25(4-2)16(23-19)13-29-17-11-10-14-8-6-7-9-15(14)22-17/h6-11H,3-5,12-13H2,1-2H3,(H,24,27,28)