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

Systemtic Name: 1-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(3-chlorophenyl)methylthio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(3-chlorobenzyl)thio]propyl]-3,7-dimethyl-xanthine Formula: C17H19ClN4O2S MolecularWeight: 378.87636

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC(=CC=C3)Cl

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C17H19ClN4O2S/c1-20-11-19-15-14(20)16(23)22(17(24)21(15)2)7-4-8-25-10-12-5-3-6-13(18)9-12/h3,5-6,9,11H,4,7-8,10H2,1-2H3