3-methyl-8-morpholin-4-ium-4-ylidene-7-[2-(4-nitrophenyl)-2-oxidanyl-ethyl]-9H-purine-2,6-dione

Systemtic Name: 3-methyl-8-morpholin-4-ium-4-ylidene-7-[2-(4-nitrophenyl)-2-oxidanyl-ethyl]-9H-purine-2,6-dione Openeye Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-morpholin-4-ium-4-ylidene-9H-purine-2,6-dione CAS Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-(4-morpholin-4-iumylidene)-9H-purine-2,6-dione IUPAC Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-morpholin-4-ium-4-ylidene-9H-purine-2,6-dione Traditional Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-morpholin-4-ium-4-ylidene-9H-purine-2,6-quinone Formula: C18H21N6O6+ MolecularWeight: 417.39594

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=[N+]3CCOCC3)N2)CC(C4=CC=C(C=C4)[N+](=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=[N+]3CCOCC3)N2)CC(C4=CC=C(C=C4)[N+](=O)[O-])O

InChI

InChI=1S/C18H20N6O6/c1-21-15-14(16(26)20-18(21)27)23(17(19-15)22-6-8-30-9-7-22)10-13(25)11-2-4-12(5-3-11)24(28)29/h2-5,13,25H,6-10H2,1H3,(H,20,26,27)/p+1