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

Systemtic Name: ethyl 4-[[7-butyl-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(7-butyl-3-methyl-2,6-dioxo-purin-8-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(7-butyl-3-methyl-2,6-dioxo-8-purinyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(7-butyl-2,6-diketo-3-methyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C18H29N6O4+ MolecularWeight: 393.46066

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C(=O)OCC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C18H28N6O4/c1-4-6-7-24-13(19-15-14(24)16(25)20-17(26)21(15)3)12-22-8-10-23(11-9-22)18(27)28-5-2/h4-12H2,1-3H3,(H,20,25,26)/p+1