3-methyl-8-(2-oxidanylpropylsulfanyl)-7-propan-2-yl-9H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-8-(2-oxidanylpropylsulfanyl)-7-propan-2-yl-9H-purin-7-ium-2,6-dione Openeye Name: 8-(2-hydroxypropylsulfanyl)-7-isopropyl-3-methyl-9H-purin-7-ium-2,6-dione CAS Name: 8-(2-hydroxypropylthio)-3-methyl-7-propan-2-yl-9H-purin-7-ium-2,6-dione IUPAC Name: 8-(2-hydroxypropylsulfanyl)-3-methyl-7-propan-2-yl-9H-purin-7-ium-2,6-dione Traditional Name: 8-(2-hydroxypropylthio)-7-isopropyl-3-methyl-9H-purin-7-ium-2,6-quinone Formula: C12H19N4O3S+ MolecularWeight: 299.36926

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[N+]1=C(NC2=C1C(=O)NC(=O)N2C)SCC(C)O

Isomeric SMILES

CC(C)[N+]1=C(NC2=C1C(=O)NC(=O)N2C)SCC(C)O

InChI

InChI=1S/C12H18N4O3S/c1-6(2)16-8-9(13-12(16)20-5-7(3)17)15(4)11(19)14-10(8)18/h6-7,17H,5H2,1-4H3,(H,14,18,19)/p+1