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

Systemtic Name: 8-(azepan-1-ium-1-ylidene)-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-5H-purine-2,6-dione Openeye Name: 8-(azepan-1-ium-1-ylidene)-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-5H-purine-2,6-dione CAS Name: 8-(1-azepan-1-iumylidene)-3-methyl-7-[3-[(4-methyl-2-pyrimidinyl)thio]propyl]-5H-purine-2,6-dione IUPAC Name: 8-(azepan-1-ium-1-ylidene)-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-5H-purine-2,6-dione Traditional Name: 8-(azepan-1-ium-1-ylidene)-3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]-5H-purine-2,6-quinone Formula: C20H28N7O2S+ MolecularWeight: 430.54702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCCCCC4)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCCCCC4)C

InChI

InChI=1S/C20H27N7O2S/c1-14-8-9-21-18(22-14)30-13-7-12-27-15-16(25(2)20(29)24-17(15)28)23-19(27)26-10-5-3-4-6-11-26/h8-9,15H,3-7,10-13H2,1-2H3/p+1