8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-nitrobenzyl)xanthine Formula: C19H23N7O4 MolecularWeight: 413.43042

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C19H23N7O4/c1-22-16-15(17(27)23(2)19(22)28)25(12-13-6-3-4-7-14(13)26(29)30)18(21-16)24-10-5-8-20-9-11-24/h3-4,6-7,20H,5,8-12H2,1-2H3