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

Systemtic Name: 4-[4-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-5-nitro-pentyl]benzoic acid Openeye Name: 4-[4-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-5-nitro-pentyl]benzoic acid CAS Name: 4-[4-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-5-nitropentyl]benzoic acid IUPAC Name: 4-[4-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-5-nitropentyl]benzoic acid Traditional Name: 4-[4-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)-5-nitro-pentyl]benzoic acid Formula: C16H19N5O5 MolecularWeight: 361.35256

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCCC(C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CCCC(C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N)C(=O)O

InChI

InChI=1S/C16H19N5O5/c17-13-12(14(22)20-16(18)19-13)11(8-21(25)26)3-1-2-9-4-6-10(7-5-9)15(23)24/h4-7,11H,1-3,8H2,(H,23,24)(H5,17,18,19,20,22)