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

Systemtic Name: 1-cyclopropyl-3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 1-cyclopropyl-3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione CAS Name: 1-cyclopropyl-3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 1-cyclopropyl-3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 1-cyclopropyl-3-(2-methoxyphenyl)-7-(3-nitrobenzyl)xanthine Formula: C22H19N5O5 MolecularWeight: 433.41676

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2C3=C(C(=O)N(C2=O)C4CC4)N(C=N3)CC5=CC(=CC=C5)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC=C1N2C3=C(C(=O)N(C2=O)C4CC4)N(C=N3)CC5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C22H19N5O5/c1-32-18-8-3-2-7-17(18)26-20-19(21(28)25(22(26)29)15-9-10-15)24(13-23-20)12-14-5-4-6-16(11-14)27(30)31/h2-8,11,13,15H,9-10,12H2,1H3