4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(1-adamantylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C21H23N5O4 MolecularWeight: 409.43842

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC4=NC=NC(=C4[N+](=O)[O-])NC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC4=NC=NC(=C4[N+](=O)[O-])NC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C21H23N5O4/c27-20(28)15-1-3-16(4-2-15)24-18-17(26(29)30)19(23-11-22-18)25-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14H,5-10H2,(H,27,28)(H2,22,23,24,25)