Molecule ID: 12011795

IUPAC Name: (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

Description: The molecule is a carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a carboxamidine, a secondary alcohol, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of a 5-hydroxyectoinate. It is a tautomer of a 5-hydroxyectoine zwitterion.

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: 81.9 Ų
- LogP: -1.2