7-heptyl-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-heptyl-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-heptyl-3-methyl-purine-2,6-dione CAS Name: 7-heptyl-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-heptyl-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-heptyl-3-methyl-xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H26N4O2S/c1-3-4-5-6-10-13-24-16-17(23(2)19(26)22-18(16)25)21-20(24)27-14-15-11-8-7-9-12-15/h7-9,11-12H,3-6,10,13-14H2,1-2H3,(H,22,25,26)