methyl 2-[1,3-dibutyl-2,6-bis(oxidanylidene)purin-7-yl]sulfonylbenzoate

Systemtic Name: methyl 2-[1,3-dibutyl-2,6-bis(oxidanylidene)purin-7-yl]sulfonylbenzoate Openeye Name: methyl 2-(1,3-dibutyl-2,6-dioxo-purin-7-yl)sulfonylbenzoate CAS Name: 2-[(1,3-dibutyl-2,6-dioxo-7-purinyl)sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-(1,3-dibutyl-2,6-dioxopurin-7-yl)sulfonylbenzoate Traditional Name: 2-(1,3-dibutyl-2,6-diketo-purin-7-yl)sulfonylbenzoic acid methyl ester Formula: C21H26N4O6S MolecularWeight: 462.51934

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)S(=O)(=O)C3=CC=CC=C3C(=O)OC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)S(=O)(=O)C3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C21H26N4O6S/c1-4-6-12-23-18-17(19(26)24(21(23)28)13-7-5-2)25(14-22-18)32(29,30)16-11-9-8-10-15(16)20(27)31-3/h8-11,14H,4-7,12-13H2,1-3H3