[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1,3-benzothiazole-6-carboxylate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1,3-benzothiazole-6-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 1,3-benzothiazole-6-carboxylate CAS Name: 1,3-benzothiazole-6-carboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1,3-benzothiazole-6-carboxylate Traditional Name: 1,3-benzothiazole-6-carboxylic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H23N5O4S MolecularWeight: 441.50342

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC4=C(C=C3)N=CS4)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC4=C(C=C3)N=CS4)CCC

InChI

InChI=1S/C21H23N5O4S/c1-3-5-9-26-18-17(19(27)24-21(26)29)25(8-4-2)16(23-18)11-30-20(28)13-6-7-14-15(10-13)31-12-22-14/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,24,27,29)