8-hexylsulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-hexylsulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-hexylsulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(hexylthio)-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-hexylsulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-(hexylthio)-1,3-dimethyl-xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C20H26N4O2S/c1-4-5-6-10-13-27-19-21-17-16(18(25)23(3)20(26)22(17)2)24(19)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3