Molecule ID: 49792010

IUPAC Name: (2S)-2-azaniumyl-4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoate

Description: The molecule is zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-(5-deoxy-D-ribos-5-yl)-L-homocysteine.

SMILES: N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O

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

InChI: InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: -3.8