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

Systemtic Name: pentyl 2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: pentyl 2-[4-(3-methyl-2,6-dioxo-7-propyl-purin-8-yl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(3-methyl-2,6-dioxo-7-propyl-8-purinyl)-1-piperazin-1-iumyl]acetic acid pentyl ester IUPAC Name: pentyl 2-[4-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(2,6-diketo-3-methyl-7-propyl-purin-8-yl)piperazin-1-ium-1-yl]acetic acid amyl ester Formula: C20H33N6O4+ MolecularWeight: 421.51382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)C[NH+]1CCN(CC1)C2=NC3=C(N2CCC)C(=O)NC(=O)N3C

Isomeric SMILES

CCCCCOC(=O)C[NH+]1CCN(CC1)C2=NC3=C(N2CCC)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H32N6O4/c1-4-6-7-13-30-15(27)14-24-9-11-25(12-10-24)19-21-17-16(26(19)8-5-2)18(28)22-20(29)23(17)3/h4-14H2,1-3H3,(H,22,28,29)/p+1