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

Systemtic Name: 1-methyl-3-(2-oxidanylidenepropyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Openeye Name: 3-acetonyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione CAS Name: 1-methyl-3-(2-oxopropyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione IUPAC Name: 1-methyl-3-(2-oxopropyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Traditional Name: 3-acetonyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-quinone Formula: C20H24N5O3+ MolecularWeight: 382.43626

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N5O3/c1-14(26)13-25-18(27)16-17(22(2)20(25)28)21-19-23(10-6-11-24(16)19)12-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3/p+1