7-[2-(4-hexylphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[2-(4-hexylphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-(4-hexylphenyl)-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-(4-hexylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-(4-hexylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-(4-hexylphenyl)-2-keto-ethyl]-1,3-dimethyl-xanthine Formula: C21H26N4O3 MolecularWeight: 382.45614

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H26N4O3/c1-4-5-6-7-8-15-9-11-16(12-10-15)17(26)13-25-14-22-19-18(25)20(27)24(3)21(28)23(19)2/h9-12,14H,4-8,13H2,1-3H3