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

Systemtic Name: [[1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-yl]-phenyl-methyl] octanoate Openeye Name: [(3-isobutyl-1-methyl-2,6-dioxo-purin-7-yl)-phenyl-methyl] octanoate CAS Name: octanoic acid [[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7-purinyl]-phenylmethyl] ester IUPAC Name: [[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]-phenylmethyl] octanoate Traditional Name: caprylic acid [(3-isobutyl-2,6-diketo-1-methyl-purin-7-yl)-phenyl-methyl] ester Formula: C25H34N4O4 MolecularWeight: 454.56186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC(C1=CC=CC=C1)N2C=NC3=C2C(=O)N(C(=O)N3CC(C)C)C

Isomeric SMILES

CCCCCCCC(=O)OC(C1=CC=CC=C1)N2C=NC3=C2C(=O)N(C(=O)N3CC(C)C)C

InChI

InChI=1S/C25H34N4O4/c1-5-6-7-8-12-15-20(30)33-24(19-13-10-9-11-14-19)29-17-26-22-21(29)23(31)27(4)25(32)28(22)16-18(2)3/h9-11,13-14,17-18,24H,5-8,12,15-16H2,1-4H3