8-butan-2-ylsulfanyl-7-hexadecyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-butan-2-ylsulfanyl-7-hexadecyl-3-methyl-purine-2,6-dione Openeye Name: 7-hexadecyl-3-methyl-8-sec-butylsulfanyl-purine-2,6-dione CAS Name: 8-(butan-2-ylthio)-7-hexadecyl-3-methylpurine-2,6-dione IUPAC Name: 8-butan-2-ylsulfanyl-7-hexadecyl-3-methylpurine-2,6-dione Traditional Name: 7-cetyl-3-methyl-8-(sec-butylthio)xanthine Formula: C26H46N4O2S MolecularWeight: 478.73404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1SC(C)CC)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1SC(C)CC)N(C(=O)NC2=O)C

InChI

InChI=1S/C26H46N4O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-23(27-26(30)33-21(3)6-2)29(4)25(32)28-24(22)31/h21H,5-20H2,1-4H3,(H,28,31,32)