3-butyl-7-methyl-8-[(1-methylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[(1-methylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[(1-methylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[(1-methyl-2-imidazolyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(1-methylimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[(1-methylimidazol-2-yl)thio]methyl]xanthine Formula: C15H20N6O2S MolecularWeight: 348.4233

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=CN3C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=CN3C)C

InChI

InChI=1S/C15H20N6O2S/c1-4-5-7-21-12-11(13(22)18-14(21)23)20(3)10(17-12)9-24-15-16-6-8-19(15)2/h6,8H,4-5,7,9H2,1-3H3,(H,18,22,23)