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

Systemtic Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Openeye Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione CAS Name: 7-[3-[(4,6-dimethyl-2-pyrimidinyl)thio]propyl]-3-methyl-8-(4-methyl-1-piperidin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Traditional Name: 7-[3-[(4,6-dimethylpyrimidin-2-yl)thio]propyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-quinone Formula: C21H30N7O2S+ MolecularWeight: 444.5736

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[N+](=C2N=C3C(N2CCCSC4=NC(=CC(=N4)C)C)C(=O)NC(=O)N3C)CC1

Isomeric SMILES

CC1CC[N+](=C2N=C3C(N2CCCSC4=NC(=CC(=N4)C)C)C(=O)NC(=O)N3C)CC1

InChI

InChI=1S/C21H29N7O2S/c1-13-6-9-27(10-7-13)20-24-17-16(18(29)25-21(30)26(17)4)28(20)8-5-11-31-19-22-14(2)12-15(3)23-19/h12-13,16H,5-11H2,1-4H3/p+1