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

Systemtic Name: 8-[(Z)-3-chloranylbut-2-enyl]sulfanyl-7-hexadecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(Z)-3-chlorobut-2-enyl]sulfanyl-7-hexadecyl-3-methyl-purine-2,6-dione CAS Name: 8-[[(Z)-3-chlorobut-2-enyl]thio]-7-hexadecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(Z)-3-chlorobut-2-enyl]sulfanyl-7-hexadecyl-3-methylpurine-2,6-dione Traditional Name: 7-cetyl-8-[[(Z)-3-chlorobut-2-enyl]thio]-3-methyl-xanthine Formula: C26H43ClN4O2S MolecularWeight: 511.16322

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC=C(C)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1SC/C=C(/C)\Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C26H43ClN4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-31-22-23(30(3)25(33)29-24(22)32)28-26(31)34-20-18-21(2)27/h18H,4-17,19-20H2,1-3H3,(H,29,32,33)/b21-18-