[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-propan-2-ylbenzoate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-propan-2-ylbenzoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 4-isopropylbenzoate CAS Name: 4-propan-2-ylbenzoic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate Traditional Name: 4-isopropylbenzoic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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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)C(C)C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4/c1-5-6-11-25-18-17(19(26)23-21(25)28)24(4)16(22-18)12-29-20(27)15-9-7-14(8-10-15)13(2)3/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,26,28)