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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-butylbenzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-butylbenzoate CAS Name: 4-butylbenzoic 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-butylbenzoate Traditional Name: 4-butylbenzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C21H26N4O4/c1-4-5-7-15-8-10-16(11-9-15)20(27)29-13-6-12-25-19(26)17-18(22-14-23(17)2)24(3)21(25)28/h8-11,14H,4-7,12-13H2,1-3H3