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

Systemtic Name: 1-methyl-9-(3-methylphenyl)-7-oxidanyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 7-hydroxy-1-methyl-9-(m-tolyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 7-hydroxy-1-methyl-9-(3-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 7-hydroxy-1-methyl-9-(3-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 7-hydroxy-1-methyl-9-(m-tolyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-quinone Formula: C16H18N5O3+ MolecularWeight: 328.34582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2CC(C[N+]3=C2NC4=C3C(=O)NC(=O)N4C)O

Isomeric SMILES

CC1=CC(=CC=C1)N2CC(C[N+]3=C2NC4=C3C(=O)NC(=O)N4C)O

InChI

InChI=1S/C16H17N5O3/c1-9-4-3-5-10(6-9)20-7-11(22)8-21-12-13(17-15(20)21)19(2)16(24)18-14(12)23/h3-6,11,22H,7-8H2,1-2H3,(H,18,23,24)/p+1