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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-methylbenzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-methylbenzoate CAS Name: 3-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 3-methylbenzoate Traditional Name: 3-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=CC(=C1)C(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O4/c1-12-6-4-7-13(10-12)17(24)26-9-5-8-22-16(23)14-15(19-11-20(14)2)21(3)18(22)25/h4,6-7,10-11H,5,8-9H2,1-3H3