[[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-phenyl-methyl] octanoate

Systemtic Name: [[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-phenyl-methyl] octanoate Openeye Name: [(1,3-dimethyl-2,6-dioxo-purin-7-yl)-phenyl-methyl] octanoate CAS Name: octanoic acid [(1,3-dimethyl-2,6-dioxo-7-purinyl)-phenylmethyl] ester IUPAC Name: [(1,3-dimethyl-2,6-dioxopurin-7-yl)-phenylmethyl] octanoate Traditional Name: caprylic acid [(2,6-diketo-1,3-dimethyl-purin-7-yl)-phenyl-methyl] ester Formula: C22H28N4O4 MolecularWeight: 412.48212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC(C1=CC=CC=C1)N2C=NC3=C2C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCCCCCCC(=O)OC(C1=CC=CC=C1)N2C=NC3=C2C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H28N4O4/c1-4-5-6-7-11-14-17(27)30-21(16-12-9-8-10-13-16)26-15-23-19-18(26)20(28)25(3)22(29)24(19)2/h8-10,12-13,15,21H,4-7,11,14H2,1-3H3