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

Systemtic Name: 3-butyl-7-methyl-8-(pyridin-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-(2-pyridylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[(2-pyridinylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-(pyridin-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[(2-pyridylthio)methyl]xanthine Formula: C16H19N5O2S MolecularWeight: 345.41936

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=N3)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=N3)C

InChI

InChI=1S/C16H19N5O2S/c1-3-4-9-21-14-13(15(22)19-16(21)23)20(2)11(18-14)10-24-12-7-5-6-8-17-12/h5-8H,3-4,9-10H2,1-2H3,(H,19,22,23)