Molecule ID: 25200549

IUPAC Name: 2-[amino-(phosphonatoamino)methylidene]azaniumylethanesulfonate

Description: The molecule is dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-phosphotaurocyamine.

SMILES: N=C(NCCS(=O)(=O)O)NP(=O)([O-])[O-]

SELFIES: [N][=C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

InChI: InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: -3.9