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

Systemtic Name: 8-[(Z)-but-2-enyl]sulfanyl-7-dodecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(Z)-but-2-enyl]sulfanyl-7-dodecyl-3-methyl-purine-2,6-dione CAS Name: 8-[[(Z)-but-2-enyl]thio]-7-dodecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(Z)-but-2-enyl]sulfanyl-7-dodecyl-3-methylpurine-2,6-dione Traditional Name: 8-[[(Z)-but-2-enyl]thio]-7-lauryl-3-methyl-xanthine Formula: C22H36N4O2S MolecularWeight: 420.61184

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCN1C2=C(N=C1SCC=CC)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCN1C2=C(N=C1SC/C=C\C)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H36N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-26-18-19(23-22(26)29-17-7-5-2)25(3)21(28)24-20(18)27/h5,7H,4,6,8-17H2,1-3H3,(H,24,27,28)/b7-5-