8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-octyl-purine-2,6-dione

Systemtic Name: 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-octyl-purine-2,6-dione Openeye Name: 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-octyl-purine-2,6-dione CAS Name: 8-[[(E)-but-2-enyl]thio]-3-methyl-7-octylpurine-2,6-dione IUPAC Name: 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-octylpurine-2,6-dione Traditional Name: 8-[[(E)-but-2-enyl]thio]-3-methyl-7-octyl-xanthine Formula: C18H28N4O2S MolecularWeight: 364.50552

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCC=CC)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SC/C=C/C)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H28N4O2S/c1-4-6-8-9-10-11-12-22-14-15(19-18(22)25-13-7-5-2)21(3)17(24)20-16(14)23/h5,7H,4,6,8-13H2,1-3H3,(H,20,23,24)/b7-5+