[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate CAS Name: 4-(1-pyrazolylmethyl)benzoic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate Traditional Name: 4-(pyrazol-1-ylmethyl)benzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C23H26N6O4 MolecularWeight: 450.49034

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(C=C3)CN4C=CC=N4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(C=C3)CN4C=CC=N4)CC

InChI

InChI=1S/C23H26N6O4/c1-3-5-13-29-20-19(21(30)26-23(29)32)28(4-2)18(25-20)15-33-22(31)17-9-7-16(8-10-17)14-27-12-6-11-24-27/h6-12H,3-5,13-15H2,1-2H3,(H,26,30,32)