5-[2-[2-acetamido-6-oxidanylidene-9-(phenylmethyl)-3H-purin-9-ium-7-yl]ethyl]-2,2-dimethyl-6-oxidanylidene-1,3-dioxin-4-olate

Systemtic Name: 5-[2-[2-acetamido-6-oxidanylidene-9-(phenylmethyl)-3H-purin-9-ium-7-yl]ethyl]-2,2-dimethyl-6-oxidanylidene-1,3-dioxin-4-olate Openeye Name: 5-[2-(2-acetamido-9-benzyl-6-oxo-3H-purin-9-ium-7-yl)ethyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate CAS Name: 5-[2-[2-acetamido-6-oxo-9-(phenylmethyl)-3H-purin-9-ium-7-yl]ethyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate IUPAC Name: 5-[2-(2-acetamido-9-benzyl-6-oxo-3H-purin-9-ium-7-yl)ethyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate Traditional Name: 5-[2-(2-acetamido-9-benzyl-6-keto-3H-purin-9-ium-7-yl)ethyl]-6-keto-2,2-dimethyl-1,3-dioxin-4-olate Formula: C22H23N5O6 MolecularWeight: 453.44792

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CCC3=C(OC(OC3=O)(C)C)[O-])CC4=CC=CC=C4

Isomeric SMILES

CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CCC3=C(OC(OC3=O)(C)C)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C22H23N5O6/c1-13(28)23-21-24-17-16(18(29)25-21)26(12-27(17)11-14-7-5-4-6-8-14)10-9-15-19(30)32-22(2,3)33-20(15)31/h4-8,12H,9-11H2,1-3H3,(H2-,23,24,25,28,29,30,31)