1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C21H28N7O6+ MolecularWeight: 474.49032

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(COC4=CC=C(C=C4)[N+](=O)[O-])O)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2C[C@H](COC4=CC=C(C=C4)[N+](=O)[O-])O)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H27N7O6/c1-23-8-10-26(11-9-23)20-22-18-17(19(30)25(3)21(31)24(18)2)27(20)12-15(29)13-34-16-6-4-14(5-7-16)28(32)33/h4-7,15,29H,8-13H2,1-3H3/p+1/t15-/m1/s1