8-hexylsulfanyl-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-hexylsulfanyl-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-hexylsulfanyl-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(hexylthio)-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-hexylsulfanyl-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(hexylthio)-3-methyl-7-phenethyl-xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H26N4O2S/c1-3-4-5-9-14-27-20-21-17-16(18(25)22-19(26)23(17)2)24(20)13-12-15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H,22,25,26)