1,3-dimethyl-7-octyl-8-[oxidanyl(phenyl)methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-octyl-8-[oxidanyl(phenyl)methyl]purine-2,6-dione Openeye Name: 8-[hydroxy(phenyl)methyl]-1,3-dimethyl-7-octyl-purine-2,6-dione CAS Name: 8-[hydroxy(phenyl)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione IUPAC Name: 8-[hydroxy(phenyl)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione Traditional Name: 8-[hydroxy(phenyl)methyl]-1,3-dimethyl-7-octyl-xanthine Formula: C22H30N4O3 MolecularWeight: 398.4986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C22H30N4O3/c1-4-5-6-7-8-12-15-26-17-19(24(2)22(29)25(3)21(17)28)23-20(26)18(27)16-13-10-9-11-14-16/h9-11,13-14,18,27H,4-8,12,15H2,1-3H3