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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 5-chloranylthiophene-2-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 5-chlorothiophene-2-carboxylate CAS Name: 5-chloro-2-thiophenecarboxylic 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-chlorothiophene-2-carboxylate Traditional Name: 5-chlorothiophene-2-carboxylic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C17H19ClN4O4S MolecularWeight: 410.87516

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(S3)Cl)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(S3)Cl)CC

InChI

InChI=1S/C17H19ClN4O4S/c1-3-5-8-22-14-13(15(23)20-17(22)25)21(4-2)12(19-14)9-26-16(24)10-6-7-11(18)27-10/h6-7H,3-5,8-9H2,1-2H3,(H,20,23,25)