3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-(3-methylphenoxy)butanoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-(3-methylphenoxy)butanoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-(3-methylphenoxy)butanoate CAS Name: 4-(3-methylphenoxy)butanoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-(3-methylphenoxy)butanoate Traditional Name: 4-(3-methylphenoxy)butyric acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C21H26N4O5 MolecularWeight: 414.45494

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCCCC(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC1=CC(=CC=C1)OCCCC(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C21H26N4O5/c1-15-7-4-8-16(13-15)29-11-5-9-17(26)30-12-6-10-25-20(27)18-19(22-14-23(18)2)24(3)21(25)28/h4,7-8,13-14H,5-6,9-12H2,1-3H3