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

Systemtic Name: 7-hexadecyl-3-methyl-8-pentylsulfanyl-purine-2,6-dione Openeye Name: 7-hexadecyl-3-methyl-8-pentylsulfanyl-purine-2,6-dione CAS Name: 7-hexadecyl-3-methyl-8-(pentylthio)purine-2,6-dione IUPAC Name: 7-hexadecyl-3-methyl-8-pentylsulfanylpurine-2,6-dione Traditional Name: 8-(amylthio)-7-cetyl-3-methyl-xanthine Formula: C27H48N4O2S MolecularWeight: 492.76062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCCCC)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCCCC)N(C(=O)NC2=O)C

InChI

InChI=1S/C27H48N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-24(30(3)26(33)29-25(23)32)28-27(31)34-22-20-7-5-2/h4-22H2,1-3H3,(H,29,32,33)