[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-(1,3-dithian-2-yl)benzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic 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-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C23H28N4O4S2 MolecularWeight: 488.62282

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(C=C3)C4SCCCS4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(C=C3)C4SCCCS4)CC

InChI

InChI=1S/C23H28N4O4S2/c1-3-5-11-27-19-18(20(28)25-23(27)30)26(4-2)17(24-19)14-31-21(29)15-7-9-16(10-8-15)22-32-12-6-13-33-22/h7-10,22H,3-6,11-14H2,1-2H3,(H,25,28,30)