1-(2-methylphosphanylethyl)-7-oxidanidyl-3-phenyl-7-(phenylmethyl)purin-7-ium-2,6-dione

Systemtic Name: 1-(2-methylphosphanylethyl)-7-oxidanidyl-3-phenyl-7-(phenylmethyl)purin-7-ium-2,6-dione Openeye Name: 7-benzyl-1-(2-methylphosphanylethyl)-7-oxido-3-phenyl-purin-7-ium-2,6-dione CAS Name: 1-(2-methylphosphinoethyl)-7-oxido-3-phenyl-7-(phenylmethyl)purin-7-ium-2,6-dione IUPAC Name: 7-benzyl-1-(2-methylphosphanylethyl)-7-oxido-3-phenylpurin-7-ium-2,6-dione Traditional Name: 7-benzyl-1-(2-methylphosphinoethyl)-7-oxido-3-phenyl-purin-7-ium-2,6-quinone Formula: C21H21N4O3P MolecularWeight: 408.390201

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Descriptors Computed from Structure

Canonical SMILES:

CPCCN1C(=O)C2=C(N=C[N+]2(CC3=CC=CC=C3)[O-])N(C1=O)C4=CC=CC=C4

Isomeric SMILES

CPCCN1C(=O)C2=C(N=C[N+]2(CC3=CC=CC=C3)[O-])N(C1=O)C4=CC=CC=C4

InChI

InChI=1S/C21H21N4O3P/c1-29-13-12-23-20(26)18-19(24(21(23)27)17-10-6-3-7-11-17)22-15-25(18,28)14-16-8-4-2-5-9-16/h2-11,15,29H,12-14H2,1H3