Molecule ID: 25244087

IUPAC Name: 5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. It derives from a biotinate. It is a conjugate base of a biotin sulfoxide.

SMILES: O=C([O-])CCCC[C@H]1[C@H]2NC(O)=N[C@H]2CS1=O

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

InChI: InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: -0.7