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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 5-bromanylthiophene-2-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 5-bromothiophene-2-carboxylate CAS Name: 5-bromo-2-thiophenecarboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 5-bromothiophene-2-carboxylate Traditional Name: 5-bromothiophene-2-carboxylic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C18H21BrN4O4S MolecularWeight: 469.35274

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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)Br)CCC

Isomeric SMILES

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

InChI

InChI=1S/C18H21BrN4O4S/c1-3-5-9-23-15-14(16(24)21-18(23)26)22(8-4-2)13(20-15)10-27-17(25)11-6-7-12(19)28-11/h6-7H,3-5,8-10H2,1-2H3,(H,21,24,26)