1-methyl-3-(2-methylpropyl)-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

Systemtic Name: 1-methyl-3-(2-methylpropyl)-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 3-isobutyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 1-methyl-3-(2-methylpropyl)-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 1-methyl-3-(2-methylpropyl)-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-isobutyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-quinone Formula: C25H28N5O3+ MolecularWeight: 446.52152

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=C(C=C4)OC5=CC=CC=C5)N(C1=O)C

Isomeric SMILES

CC(C)CN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=C(C=C4)OC5=CC=CC=C5)N(C1=O)C

InChI

InChI=1S/C25H27N5O3/c1-17(2)16-30-23(31)21-22(27(3)25(30)32)26-24-28(14-7-15-29(21)24)18-10-12-20(13-11-18)33-19-8-5-4-6-9-19/h4-6,8-13,17H,7,14-16H2,1-3H3/p+1