ethyl 4-[[7-hexyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[7-hexyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-8-purinyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(7-hexyl-2,6-diketo-1,3-dimethyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H35N6O4+ MolecularWeight: 435.5404

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)OCC

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C21H34N6O4/c1-5-7-8-9-10-27-16(15-25-11-13-26(14-12-25)21(30)31-6-2)22-18-17(27)19(28)24(4)20(29)23(18)3/h5-15H2,1-4H3/p+1