1,3-dimethyl-7-(phenylmethyl)-8-[(phenylmethyl)amino]-9H-purin-7-ium-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-[(phenylmethyl)amino]-9H-purin-7-ium-2,6-dione Openeye Name: 7-benzyl-8-(benzylamino)-1,3-dimethyl-9H-purin-7-ium-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-[(phenylmethyl)amino]-9H-purin-7-ium-2,6-dione IUPAC Name: 7-benzyl-8-(benzylamino)-1,3-dimethyl-9H-purin-7-ium-2,6-dione Traditional Name: 7-benzyl-8-(benzylamino)-1,3-dimethyl-9H-purin-7-ium-2,6-quinone Formula: C21H22N5O2+ MolecularWeight: 376.43168

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)[N+](=C(N2)NCC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)[N+](=C(N2)NCC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C21H21N5O2/c1-24-18-17(19(27)25(2)21(24)28)26(14-16-11-7-4-8-12-16)20(23-18)22-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,22,23,27)/p+1