3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 2-(2-cyanophenyl)sulfanylbenzoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C24H21N5O4S MolecularWeight: 475.51964

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N

InChI

InChI=1S/C24H21N5O4S/c1-27-15-26-21-20(27)22(30)29(24(32)28(21)2)12-7-13-33-23(31)17-9-4-6-11-19(17)34-18-10-5-3-8-16(18)14-25/h3-6,8-11,15H,7,12-13H2,1-2H3