7-hexadecyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione

Systemtic Name: 7-hexadecyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione Openeye Name: 7-hexadecyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione CAS Name: 7-hexadecyl-3-methyl-8-(phenacylthio)purine-2,6-dione IUPAC Name: 7-hexadecyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 7-cetyl-3-methyl-8-(phenacylthio)xanthine Formula: C30H44N4O3S MolecularWeight: 540.76036

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C30H44N4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34-26-27(33(2)29(37)32-28(26)36)31-30(34)38-23-25(35)24-20-17-16-18-21-24/h16-18,20-21H,3-15,19,22-23H2,1-2H3,(H,32,36,37)