1,3-dimethyl-7-(2-methylphenyl)-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

Systemtic Name: 1,3-dimethyl-7-(2-methylphenyl)-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione Openeye Name: 1,3-dimethyl-7-(o-tolyl)-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione CAS Name: 1,3-dimethyl-7-(2-methylphenyl)-5-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimido[4,5-d]pyrimidine-2,4-dione IUPAC Name: 1,3-dimethyl-7-(2-methylphenyl)-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione Traditional Name: 1,3-dimethyl-7-(o-tolyl)-5-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimido[4,5-d]pyrimidine-2,4-quinone Formula: C21H26N5O2S+ MolecularWeight: 412.52844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NC3=C(C(=N2)SCC[NH+]4CCCC4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1=CC=CC=C1C2=NC3=C(C(=N2)SCC[NH+]4CCCC4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H25N5O2S/c1-14-8-4-5-9-15(14)17-22-18-16(20(27)25(3)21(28)24(18)2)19(23-17)29-13-12-26-10-6-7-11-26/h4-5,8-9H,6-7,10-13H2,1-3H3/p+1