1,7-dimethyl-3-(2-oxidanylidenepropyl)-9-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione

Systemtic Name: 1,7-dimethyl-3-(2-oxidanylidenepropyl)-9-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione Openeye Name: 3-acetonyl-1,7-dimethyl-9-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione CAS Name: 1,7-dimethyl-3-(2-oxopropyl)-9-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione IUPAC Name: 1,7-dimethyl-3-(2-oxopropyl)-9-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione Traditional Name: 3-acetonyl-1,7-dimethyl-9-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-quinone Formula: C21H25N5O3+2 MolecularWeight: 395.4549

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[N+](=C2N=C3C(=[N+]2C1)C(=O)N(C(=O)N3C)CC(=O)C)CCC4=CC=CC=C4

Isomeric SMILES

CC1C[N+](=C2N=C3C(=[N+]2C1)C(=O)N(C(=O)N3C)CC(=O)C)CCC4=CC=CC=C4

InChI

InChI=1S/C21H25N5O3/c1-14-11-24(10-9-16-7-5-4-6-8-16)20-22-18-17(25(20)12-14)19(28)26(13-15(2)27)21(29)23(18)3/h4-8,14H,9-13H2,1-3H3/q+2