4-[3-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-4-nitro-butyl]benzoic acid

Systemtic Name: 4-[3-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-4-nitro-butyl]benzoic acid Openeye Name: 4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-4-nitro-butyl]benzoic acid CAS Name: 4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoic acid IUPAC Name: 4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoic acid Traditional Name: 4-[3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)-4-nitro-butyl]benzoic acid Formula: C15H17N5O5 MolecularWeight: 347.32598

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCC(C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CCC(C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N)C(=O)O

InChI

InChI=1S/C15H17N5O5/c16-12-11(13(21)19-15(17)18-12)10(7-20(24)25)6-3-8-1-4-9(5-2-8)14(22)23/h1-2,4-5,10H,3,6-7H2,(H,22,23)(H5,16,17,18,19,21)