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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-methylbenzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-methylbenzoate CAS Name: 4-methylbenzoic 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-methylbenzoate Traditional Name: 4-methylbenzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C18H20N4O4 MolecularWeight: 356.3758

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O4/c1-12-5-7-13(8-6-12)17(24)26-10-4-9-22-16(23)14-15(19-11-20(14)2)21(3)18(22)25/h5-8,11H,4,9-10H2,1-3H3