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

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-7-dodecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-dodecyl-3-methyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-7-dodecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-dodecyl-3-methylpurine-2,6-dione Traditional Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-7-lauryl-3-methyl-xanthine Formula: C22H35ClN4O2S MolecularWeight: 455.0569

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H35ClN4O2S/c1-4-5-6-7-8-9-10-11-12-13-15-27-18-19(26(3)21(29)25-20(18)28)24-22(27)30-16-14-17(2)23/h14H,4-13,15-16H2,1-3H3,(H,25,28,29)/b17-14+