3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-methyl-1-benzothiophene-2-carboxylate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-methyl-1-benzothiophene-2-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-methylbenzothiophene-2-carboxylate CAS Name: 3-methyl-1-benzothiophene-2-carboxylic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 3-methyl-1-benzothiophene-2-carboxylate Traditional Name: 3-methylbenzothiophene-2-carboxylic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=CC=CC=C12)C(=O)OCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=C(SC2=CC=CC=C12)C(=O)OCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C20H20N4O4S/c1-12-13-7-4-5-8-14(13)29-16(12)19(26)28-10-6-9-24-18(25)15-17(21-11-22(15)2)23(3)20(24)27/h4-5,7-8,11H,6,9-10H2,1-3H3