8-heptylsulfanyl-3-methyl-7-octyl-purine-2,6-dione

Systemtic Name: 8-heptylsulfanyl-3-methyl-7-octyl-purine-2,6-dione Openeye Name: 8-heptylsulfanyl-3-methyl-7-octyl-purine-2,6-dione CAS Name: 8-(heptylthio)-3-methyl-7-octylpurine-2,6-dione IUPAC Name: 8-heptylsulfanyl-3-methyl-7-octylpurine-2,6-dione Traditional Name: 8-(heptylthio)-3-methyl-7-octyl-xanthine Formula: C21H36N4O2S MolecularWeight: 408.60114

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCCCCCCC)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCCCCCCC)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H36N4O2S/c1-4-6-8-10-11-13-15-25-17-18(24(3)20(27)23-19(17)26)22-21(25)28-16-14-12-9-7-5-2/h4-16H2,1-3H3,(H,23,26,27)