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

Systemtic Name: 1-methyl-3-(3-methylbutyl)-9-phenyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 3-isopentyl-1-methyl-9-phenyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 1-methyl-3-(3-methylbutyl)-9-phenyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 1-methyl-3-(3-methylbutyl)-9-phenyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-isoamyl-1-methyl-9-phenyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-quinone Formula: C20H26N5O2+ MolecularWeight: 368.45274

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=CC=C4)N(C1=O)C

Isomeric SMILES

CC(C)CCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=CC=C4)N(C1=O)C

InChI

InChI=1S/C20H25N5O2/c1-14(2)10-13-25-18(26)16-17(22(3)20(25)27)21-19-23(11-7-12-24(16)19)15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3/p+1