1-[3-[(4-tert-butylphenyl)methylsulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[(4-tert-butylphenyl)methylsulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[(4-tert-butylphenyl)methylsulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(4-tert-butylphenyl)methylthio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[(4-tert-butylphenyl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(4-tert-butylbenzyl)thio]propyl]-3,7-dimethyl-xanthine Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CSCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CSCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C21H28N4O2S/c1-21(2,3)16-9-7-15(8-10-16)13-28-12-6-11-25-19(26)17-18(22-14-23(17)4)24(5)20(25)27/h7-10,14H,6,11-13H2,1-5H3