7-hexadecyl-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-hexadecyl-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-hexadecyl-3-methyl-purine-2,6-dione CAS Name: 7-hexadecyl-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-hexadecyl-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-cetyl-3-methyl-xanthine Formula: C29H44N4O2S MolecularWeight: 512.75026

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C29H44N4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33-25-26(32(2)28(35)31-27(25)34)30-29(33)36-23-24-20-17-16-18-21-24/h16-18,20-21H,3-15,19,22-23H2,1-2H3,(H,31,34,35)