4-[5-nitro-4-[2,4,6-tris(azanyl)pyrimidin-5-yl]pentyl]benzoic acid

Systemtic Name: 4-[5-nitro-4-[2,4,6-tris(azanyl)pyrimidin-5-yl]pentyl]benzoic acid Openeye Name: 4-[5-nitro-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoic acid CAS Name: 4-[5-nitro-4-(2,4,6-triamino-5-pyrimidinyl)pentyl]benzoic acid IUPAC Name: 4-[5-nitro-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoic acid Traditional Name: 4-[5-nitro-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoic acid Formula: C16H20N6O4 MolecularWeight: 360.3678

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCCC(C[N+](=O)[O-])C2=C(N=C(N=C2N)N)N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CCCC(C[N+](=O)[O-])C2=C(N=C(N=C2N)N)N)C(=O)O

InChI

InChI=1S/C16H20N6O4/c17-13-12(14(18)21-16(19)20-13)11(8-22(25)26)3-1-2-9-4-6-10(7-5-9)15(23)24/h4-7,11H,1-3,8H2,(H,23,24)(H6,17,18,19,20,21)