7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-8-(heptylthio)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-8-(heptylthio)-1,3-dimethyl-xanthine Formula: C21H27ClN4O2S MolecularWeight: 434.98268

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H27ClN4O2S/c1-4-5-6-7-10-13-29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)14-15-11-8-9-12-16(15)22/h8-9,11-12H,4-7,10,13-14H2,1-3H3