Molecule ID: 14353914

IUPAC Name: (2S)-2-amino-6-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoate

Description: The molecule is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met.

SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=NCCCC[C@H]([NH3+])C(=O)O)[n-]1

SELFIES: [N][=C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][#C][=N][C][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][N-1][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H3,17,18,19,24,25)/t8-,9+,11+,12+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: -3.2