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

Systemtic Name: ethyl 4-[[3-methyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3-methyl-2,6-dioxo-7-pentyl-8-purinyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(7-amyl-2,6-diketo-3-methyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C19H31N6O4+ MolecularWeight: 407.48724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C(=O)OCC

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C19H30N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h4-13H2,1-3H3,(H,21,26,27)/p+1