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

Systemtic Name: 3-butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 3-butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 3-butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 3-butyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-butyl-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:

CCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=C(C=C4)OC5=CC=CC=C5)N(C1=O)C

Isomeric SMILES

CCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=C(C=C4)OC5=CC=CC=C5)N(C1=O)C

InChI

InChI=1S/C25H27N5O3/c1-3-4-15-30-23(31)21-22(27(2)25(30)32)26-24-28(16-8-17-29(21)24)18-11-13-20(14-12-18)33-19-9-6-5-7-10-19/h5-7,9-14H,3-4,8,15-17H2,1-2H3/p+1