7-hexadecyl-3-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione

Systemtic Name: 7-hexadecyl-3-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione Openeye Name: 8-allylsulfanyl-7-hexadecyl-3-methyl-purine-2,6-dione CAS Name: 7-hexadecyl-3-methyl-8-(prop-2-enylthio)purine-2,6-dione IUPAC Name: 7-hexadecyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione Traditional Name: 8-(allylthio)-7-cetyl-3-methyl-xanthine Formula: C25H42N4O2S MolecularWeight: 462.69158

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H42N4O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-21-22(26-25(29)32-20-5-2)28(3)24(31)27-23(21)30/h5H,2,4,6-20H2,1,3H3,(H,27,30,31)