8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-nonyl-purine-2,6-dione

Systemtic Name: 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-nonyl-purine-2,6-dione Openeye Name: 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-nonyl-purine-2,6-dione CAS Name: 8-[(4-chlorophenyl)methylthio]-3-methyl-7-nonylpurine-2,6-dione IUPAC Name: 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-nonylpurine-2,6-dione Traditional Name: 8-[(4-chlorobenzyl)thio]-3-methyl-7-nonyl-xanthine Formula: C22H29ClN4O2S MolecularWeight: 449.00926

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H29ClN4O2S/c1-3-4-5-6-7-8-9-14-27-18-19(26(2)21(29)25-20(18)28)24-22(27)30-15-16-10-12-17(23)13-11-16/h10-13H,3-9,14-15H2,1-2H3,(H,25,28,29)