3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-purine-2,6-dione Openeye Name: 8-isopentylsulfanyl-3-methyl-7-nonyl-purine-2,6-dione CAS Name: 3-methyl-8-(3-methylbutylthio)-7-nonylpurine-2,6-dione IUPAC Name: 3-methyl-8-(3-methylbutylsulfanyl)-7-nonylpurine-2,6-dione Traditional Name: 8-(isoamylthio)-3-methyl-7-nonyl-xanthine Formula: C20H34N4O2S MolecularWeight: 394.57456

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCN1C2=C(N=C1SCCC(C)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCN1C2=C(N=C1SCCC(C)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H34N4O2S/c1-5-6-7-8-9-10-11-13-24-16-17(23(4)19(26)22-18(16)25)21-20(24)27-14-12-15(2)3/h15H,5-14H2,1-4H3,(H,22,25,26)