2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]amino]ethyl-diethyl-azanium

Systemtic Name: 2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]amino]ethyl-diethyl-azanium Openeye Name: 2-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-purin-8-yl)amino]ethyl-diethyl-ammonium CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-8-purinyl)amino]ethyl-diethylammonium IUPAC Name: 2-[(1,3-dimethyl-2,6-dioxo-7-phenethylpurin-8-yl)amino]ethyl-diethylazanium Traditional Name: 2-[(2,6-diketo-1,3-dimethyl-7-phenethyl-purin-8-yl)amino]ethyl-diethyl-ammonium Formula: C21H31N6O2+ MolecularWeight: 399.50984

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCNC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC[NH+](CC)CCNC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H30N6O2/c1-5-26(6-2)15-13-22-20-23-18-17(19(28)25(4)21(29)24(18)3)27(20)14-12-16-10-8-7-9-11-16/h7-11H,5-6,12-15H2,1-4H3,(H,22,23)/p+1