[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 4,5,6,7-tetrahydro-1-benzothiophene-3-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 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H26N4O4S MolecularWeight: 430.52054

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CSC4=C3CCCC4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CSC4=C3CCCC4)CC

InChI

InChI=1S/C21H26N4O4S/c1-3-5-10-25-18-17(19(26)23-21(25)28)24(4-2)16(22-18)11-29-20(27)14-12-30-15-9-7-6-8-13(14)15/h12H,3-11H2,1-2H3,(H,23,26,28)