1-[3-(1-ethylbenzimidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-(1-ethylbenzimidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-(1-ethylbenzimidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(1-ethyl-2-benzimidazolyl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-(1-ethylbenzimidazol-2-yl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(1-ethylbenzimidazol-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C19H22N6O2S MolecularWeight: 398.48198

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=CC=CC=C2N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CCN1C2=CC=CC=C2N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C19H22N6O2S/c1-4-24-14-9-6-5-8-13(14)21-18(24)28-11-7-10-25-17(26)15-16(20-12-22(15)2)23(3)19(25)27/h5-6,8-9,12H,4,7,10-11H2,1-3H3