[(2R)-2-hydroxy-3-(octadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

• ChemBase ID: 3291
• Molecular Formular: C26H57NO6P+
• Molecular Mass: 510.707641
• Monoisotopic Mass: 510.39235018
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
• InChI: InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1
• InChIKey: XKBJVQHMEXMFDZ-AREMUKBSSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-hydroxy-3-(octadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
• IUPAC Traditional name: lpc-ether
• Synonyms: Lpc-Ether

Database IDs

• PubChem SID: 160966733; 46506445
• PubChem CID: 446876

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8553442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4861794
• LogD (pH = 7.4): 4.486275
• Log P: 2.4626753
• Molar Refractivity: 152.8428 cm^3
• Polarizability: 56.505726 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.75
• LOG S: -6.15
• Solubility (Water): 3.91e-04 g/l

DETAILS

DrugBank - DB03633

Drug information: experimental