3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione

Systemtic Name: 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 1-isobutyl-3-(2-methoxyphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 1-isobutyl-3-(2-methoxyphenyl)-7-(4-nitrobenzyl)xanthine Formula: C23H23N5O5 MolecularWeight: 449.45922

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=C(N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N(C1=O)C4=CC=CC=C4OC

Isomeric SMILES

CC(C)CN1C(=O)C2=C(N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N(C1=O)C4=CC=CC=C4OC

InChI

InChI=1S/C23H23N5O5/c1-15(2)12-26-22(29)20-21(27(23(26)30)18-6-4-5-7-19(18)33-3)24-14-25(20)13-16-8-10-17(11-9-16)28(31)32/h4-11,14-15H,12-13H2,1-3H3