(2S)-2-[[5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]propanoic acid

Systemtic Name: (2S)-2-[[5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]propanoic acid Openeye Name: (2S)-2-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]propanoic acid CAS Name: (2S)-2-[[5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]amino]propanoic acid IUPAC Name: (2S)-2-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]propanoic acid Traditional Name: (2S)-2-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]propionic acid Formula: C14H15N5O4 MolecularWeight: 317.3

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)NC1=NC=NC(=C1[N+](=O)[O-])NCC2=CC=CC=C2

Isomeric SMILES

C[C@@H](C(=O)O)NC1=NC=NC(=C1[N+](=O)[O-])NCC2=CC=CC=C2

InChI

InChI=1S/C14H15N5O4/c1-9(14(20)21)18-13-11(19(22)23)12(16-8-17-13)15-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,20,21)(H2,15,16,17,18)/t9-/m0/s1