3-butyl-7-ethyl-8-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(4,5,6-trimethyl-2-pyrimidinyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(4,5,6-trimethylpyrimidin-2-yl)thio]methyl]xanthine Formula: C19H26N6O2S MolecularWeight: 402.51374

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=C(C(=N3)C)C)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=C(C(=N3)C)C)C)CC

InChI

InChI=1S/C19H26N6O2S/c1-6-8-9-25-16-15(17(26)23-19(25)27)24(7-2)14(22-16)10-28-18-20-12(4)11(3)13(5)21-18/h6-10H2,1-5H3,(H,23,26,27)