3-[[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[(3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[(3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[(3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl]-4-keto-phthalazine-1-carboxylic acid Formula: C21H22N6O5 MolecularWeight: 438.43658

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O)CC

InChI

InChI=1S/C21H22N6O5/c1-3-5-10-26-17-16(18(28)23-21(26)32)25(4-2)14(22-17)11-27-19(29)13-9-7-6-8-12(13)15(24-27)20(30)31/h6-9H,3-5,10-11H2,1-2H3,(H,30,31)(H,23,28,32)