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

Systemtic Name: 7-[(E)-but-2-enyl]-8-dodecylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-8-dodecylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-but-2-enyl]-8-(dodecylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-but-2-enyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-8-(laurylthio)-3-methyl-xanthine Formula: C22H36N4O2S MolecularWeight: 420.61184

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=NC2=C(N1CC=CC)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCCCCCSC1=NC2=C(N1C/C=C/C)C(=O)NC(=O)N2C

InChI

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