3-methyl-7-pentyl-8-phenylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-pentyl-8-phenylsulfanyl-purine-2,6-dione Openeye Name: 3-methyl-7-pentyl-8-phenylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-pentyl-8-(phenylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-pentyl-8-phenylsulfanylpurine-2,6-dione Traditional Name: 7-amyl-3-methyl-8-(phenylthio)xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1SC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1SC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H20N4O2S/c1-3-4-8-11-21-13-14(20(2)16(23)19-15(13)22)18-17(21)24-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,22,23)