[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H21N5O6S MolecularWeight: 471.48634

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-])CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-])CC

InChI

InChI=1S/C21H21N5O6S/c1-3-5-8-25-18-17(19(27)23-21(25)29)24(4-2)16(22-18)11-32-20(28)15-10-12-9-13(26(30)31)6-7-14(12)33-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,23,27,29)