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

Systemtic Name: 1-methyl-3-(2-methylpropyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Openeye Name: 3-isobutyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione CAS Name: 1-methyl-3-(2-methylpropyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione IUPAC Name: 1-methyl-3-(2-methylpropyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Traditional Name: 3-isobutyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-quinone Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=C(NC3=[N+](CCCN23)CCC4=CC=CC=C4)N(C1=O)C

Isomeric SMILES

CC(C)CN1C(=O)C2=C(NC3=[N+](CCCN23)CCC4=CC=CC=C4)N(C1=O)C

InChI

InChI=1S/C21H27N5O2/c1-15(2)14-26-19(27)17-18(23(3)21(26)28)22-20-24(11-7-12-25(17)20)13-10-16-8-5-4-6-9-16/h4-6,8-9,15H,7,10-14H2,1-3H3/p+1