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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C19H30N6O4/c1-5-29-19(28)24-10-8-23(9-11-24)12-14-20-16-15(25(14)7-6-13(2)3)17(26)21-18(27)22(16)4/h13H,5-12H2,1-4H3,(H,21,26,27)/p+1