Molecule ID: 2141

IUPAC Name: 2-(3-aminopropylamino)ethylsulfanylphosphonic acid

Description: The molecule is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It derives from a cysteamine.

SMILES: NCCCNCCSP(=O)(O)O

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

InChI: InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: -4.5