1-[1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-ium-7-ylidene]ethyl butanoate

Systemtic Name: 1-[1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-ium-7-ylidene]ethyl butanoate Openeye Name: 1-(3-isobutyl-1-methyl-2,6-dioxo-purin-7-ium-7-ylidene)ethyl butanoate CAS Name: butanoic acid 1-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7-purin-7-iumylidene]ethyl ester IUPAC Name: 1-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-ium-7-ylidene]ethyl butanoate Traditional Name: butyric acid 1-(3-isobutyl-2,6-diketo-1-methyl-purin-7-ium-7-ylidene)ethyl ester Formula: C16H23N4O4+ MolecularWeight: 335.37822

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC(=[N+]1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)C)C

Isomeric SMILES

CCCC(=O)OC(=[N+]1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)C)C

InChI

InChI=1S/C16H23N4O4/c1-6-7-12(21)24-11(4)20-9-17-14-13(20)15(22)18(5)16(23)19(14)8-10(2)3/h9-10H,6-8H2,1-5H3/q+1