(2S,3S)-3-oxidanyl-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-1-ium-4-yl]azaniumyl]butanoate

Systemtic Name: (2S,3S)-3-oxidanyl-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-1-ium-4-yl]azaniumyl]butanoate Openeye Name: (2S,3S)-3-hydroxy-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-1-ium-4-yl]ammonio]butanoate CAS Name: (2S,3S)-3-hydroxy-2-[[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-1-iumyl]ammonio]butanoate IUPAC Name: (2S,3S)-3-hydroxy-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-1-ium-4-yl]azaniumyl]butanoate Traditional Name: (2S,3S)-3-hydroxy-2-[[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-1-ium-4-yl]ammonio]butyrate Formula: C21H27N7O3+2 MolecularWeight: 425.48418

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)[O-])[NH2+]C1=NC(=[NH+]C2=CC=CC=C21)C[NH+]3CCN(CC3)C4=NC=CC=N4)O

Isomeric SMILES

C[C@@H]([C@@H](C(=O)[O-])[NH2+]C1=NC(=[NH+]C2=CC=CC=C21)C[NH+]3CCN(CC3)C4=NC=CC=N4)O

InChI

InChI=1S/C21H25N7O3/c1-14(29)18(20(30)31)26-19-15-5-2-3-6-16(15)24-17(25-19)13-27-9-11-28(12-10-27)21-22-7-4-8-23-21/h2-8,14,18,29H,9-13H2,1H3,(H,30,31)(H,24,25,26)/p+2/t14-,18-/m0/s1