Molecule ID: 40488256

IUPAC Name: (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate

Description: The molecule is an iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 5-hydroxyectoine.

SMILES: CC1=NC[C@H](O)[C@@H](C(=O)O)N1

SELFIES: [C][C][=N][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][#Branch2]

InChI: InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1

Molecular Properties:
- Polar Surface Area: 86.4 Ų
- LogP: -0.4