3-[4-[[4-(1-adamantylamino)-5-nitro-pyrimidin-2-yl]amino]phenyl]propanoic acid

Systemtic Name: 3-[4-[[4-(1-adamantylamino)-5-nitro-pyrimidin-2-yl]amino]phenyl]propanoic acid Openeye Name: 3-[4-[[4-(1-adamantylamino)-5-nitro-pyrimidin-2-yl]amino]phenyl]propanoic acid CAS Name: 3-[4-[[4-(1-adamantylamino)-5-nitro-2-pyrimidinyl]amino]phenyl]propanoic acid IUPAC Name: 3-[4-[[4-(1-adamantylamino)-5-nitropyrimidin-2-yl]amino]phenyl]propanoic acid Traditional Name: 3-[4-[[4-(1-adamantylamino)-5-nitro-pyrimidin-2-yl]amino]phenyl]propionic acid Formula: C23H27N5O4 MolecularWeight: 437.49158

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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)CCC(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C23H27N5O4/c29-20(30)6-3-14-1-4-18(5-2-14)25-22-24-13-19(28(31)32)21(26-22)27-23-10-15-7-16(11-23)9-17(8-15)12-23/h1-2,4-5,13,15-17H,3,6-12H2,(H,29,30)(H2,24,25,26,27)