7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 7-butyl-1,3-dimethyl-8-(3-pyridylmethylsulfanyl)purine-2,6-dione CAS Name: 7-butyl-1,3-dimethyl-8-(3-pyridinylmethylthio)purine-2,6-dione IUPAC Name: 7-butyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 7-butyl-1,3-dimethyl-8-(3-pyridylmethylthio)xanthine Formula: C17H21N5O2S MolecularWeight: 359.44594

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1SCC3=CN=CC=C3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCN1C2=C(N=C1SCC3=CN=CC=C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C17H21N5O2S/c1-4-5-9-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)25-11-12-7-6-8-18-10-12/h6-8,10H,4-5,9,11H2,1-3H3