7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione

Systemtic Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Openeye Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione CAS Name: 7-[2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethyl]-3-methyl-8-(4-methyl-1-piperidin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Traditional Name: 7-[2-[(4,6-dimethylpyrimidin-2-yl)thio]ethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-quinone Formula: C20H28N7O2S+ MolecularWeight: 430.54702

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[N+](=C2N=C3C(N2CCSC4=NC(=CC(=N4)C)C)C(=O)NC(=O)N3C)CC1

Isomeric SMILES

CC1CC[N+](=C2N=C3C(N2CCSC4=NC(=CC(=N4)C)C)C(=O)NC(=O)N3C)CC1

InChI

InChI=1S/C20H27N7O2S/c1-12-5-7-26(8-6-12)19-23-16-15(17(28)24-20(29)25(16)4)27(19)9-10-30-18-21-13(2)11-14(3)22-18/h11-12,15H,5-10H2,1-4H3/p+1