3,7-dimethyl-1-[3-(naphthalen-1-ylmethylsulfanyl)propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-(naphthalen-1-ylmethylsulfanyl)propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(1-naphthylmethylsulfanyl)propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-(1-naphthalenylmethylthio)propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(naphthalen-1-ylmethylsulfanyl)propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-(1-naphthylmethylthio)propyl]xanthine Formula: C21H22N4O2S MolecularWeight: 394.48998

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC=CC4=CC=CC=C43

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C21H22N4O2S/c1-23-14-22-19-18(23)20(26)25(21(27)24(19)2)11-6-12-28-13-16-9-5-8-15-7-3-4-10-17(15)16/h3-5,7-10,14H,6,11-13H2,1-2H3