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

Systemtic Name: ethyl 4-[[3-methyl-2,6-bis(oxidanylidene)-7-(2-oxidanylidenepropyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(7-acetonyl-3-methyl-2,6-dioxo-purin-8-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-methyl-2,6-dioxo-7-(2-oxopropyl)-8-purinyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-methyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(7-acetonyl-2,6-diketo-3-methyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H25N6O5+ MolecularWeight: 393.4176

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC(=O)C)C(=O)NC(=O)N3C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC(=O)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C17H24N6O5/c1-4-28-17(27)22-7-5-21(6-8-22)10-12-18-14-13(23(12)9-11(2)24)15(25)19-16(26)20(14)3/h4-10H2,1-3H3,(H,19,25,26)/p+1