ethyl 4-[3-methyl-2,6-bis(oxidanylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[3-methyl-2,6-bis(oxidanylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[3-methyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate CAS Name: 4-[3-methyl-2,6-dioxo-7-[2-(2-pyrimidinylthio)ethyl]-5H-purin-8-ylidene]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[3-methyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2,6-diketo-3-methyl-7-[2-(2-pyrimidylthio)ethyl]-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C19H25N8O4S+ MolecularWeight: 461.518

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[N+](=C2N=C3C(N2CCSC4=NC=CC=N4)C(=O)NC(=O)N3C)CC1

Isomeric SMILES

CCOC(=O)N1CC[N+](=C2N=C3C(N2CCSC4=NC=CC=N4)C(=O)NC(=O)N3C)CC1

InChI

InChI=1S/C19H24N8O4S/c1-3-31-19(30)26-9-7-25(8-10-26)17-22-14-13(15(28)23-18(29)24(14)2)27(17)11-12-32-16-20-5-4-6-21-16/h4-6,13H,3,7-12H2,1-2H3/p+1