(2-{[(S)-((2S)-3-(dodecanoyloxy)-2-hydroxypropyl phosphonato)]oxy}ethyl)trimethylazanium

• ChemBase ID: 1481
• Molecular Formular: C20H42NO7P
• Molecular Mass: 439.523741
• Monoisotopic Mass: 439.26988932
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m0/s1
• InChIKey: BWKILASWCLJPBO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(S)-((2S)-3-(dodecanoyloxy)-2-hydroxypropyl phosphonato)]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(S)-((2S)-3-(dodecanoyloxy)-2-hydroxypropyl phosphonato)]oxy}ethyl)trimethylazanium
• Synonyms: L-Alfa-Lysophosphatidylcholine, Lauroyl

Database IDs

• PubChem SID: 46506567; 160964940
• PubChem CID: 70789205; 46936195

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8553406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4379716
• LogD (pH = 7.4): 1.4380676
• Log P: -0.5855322
• Molar Refractivity: 123.8697 cm^3
• Polarizability: 45.490593 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.1
• LOG S: -5.55
• Solubility (Water): 1.34e-03 g/l

DETAILS

DrugBank - DB01707

Drug information: experimental