[(2R)-2,3-bis(heptanoyloxy)propoxy]phosphonic acid

• ChemBase ID: 5993
• Molecular Formular: C17H33O8P
• Molecular Mass: 396.412881
• Monoisotopic Mass: 396.19130465
• SMILES: O=C(CCCCCC)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
• Canonical SMILES: CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
• InChIKey: JAXUAGQDLYDLQB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-bis(heptanoyloxy)propoxy]phosphonic acid
• IUPAC Traditional name: (2R)-2,3-bis(heptanoyloxy)propoxyphosphonic acid
• Synonyms: (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate

Database IDs

• PubChem SID: 99444847; 160969418
• PubChem CID: 23629653

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.317406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4496337
• LogD (pH = 7.4): 0.4280023
• Log P: 3.8772917
• Molar Refractivity: 95.7538 cm^3
• Polarizability: 38.604465 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.77
• LOG S: -3.3
• Solubility (Water): 2.00e-01 g/l

DETAILS

DrugBank - DB08376

Drug information: experimental