8-(4-ethyl-3-nitro-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 8-(4-ethyl-3-nitro-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(4-ethyl-3-nitro-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione CAS Name: 8-(4-ethyl-3-nitrophenyl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(4-ethyl-3-nitrophenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 8-(4-ethyl-3-nitro-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-xanthine Formula: C22H29N6O5+ MolecularWeight: 457.50286

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)CC)[N+](=O)[O-])CC[NH+]4CCOCC4

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)CC)[N+](=O)[O-])CC[NH+]4CCOCC4

InChI

InChI=1S/C22H28N6O5/c1-3-7-27-20-18(21(29)24-22(27)30)26(9-8-25-10-12-33-13-11-25)19(23-20)16-6-5-15(4-2)17(14-16)28(31)32/h5-6,14H,3-4,7-13H2,1-2H3,(H,24,29,30)/p+1