1-[3-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(1-butyl-4,5-dimethyl-2-imidazolyl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(1-butyl-4,5-dimethyl-imidazol-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C19H28N6O2S MolecularWeight: 404.52962

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(N=C1SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C)C)C

Isomeric SMILES

CCCCN1C(=C(N=C1SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C)C)C

InChI

InChI=1S/C19H28N6O2S/c1-6-7-9-24-14(3)13(2)21-18(24)28-11-8-10-25-17(26)15-16(20-12-22(15)4)23(5)19(25)27/h12H,6-11H2,1-5H3