Molecule ID: 9908268

IUPAC Name: [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate

Description: The molecule is a primary amino compound that is fingolimod in which one on the hydroxy groups has been converted into its dihydrogen phosphate derivative. It is the active metabolite of fingolimod. It has a role as an antineoplastic agent, an immunosuppressive agent and a sphingosine-1-phosphate receptor agonist. It is a monoalkyl phosphate, a primary amino compound and a primary alcohol. It derives from a fingolimod.

SMILES: CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1

SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring2][Ring1][C]

InChI: InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 0.8