[(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxy]phosphonic acid

• ChemBase ID: 5985
• Molecular Formular: C9H17O8P
• Molecular Mass: 284.200241
• Monoisotopic Mass: 284.06610413
• SMILES: O=C(CCCC)OC[C@@H](OC=O)COP(=O)(O)O
• Canonical SMILES: CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O
• InChI: InChI=1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1
• InChIKey: JDTMNMAQWVSSOO-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxy]phosphonic acid
• IUPAC Traditional name: (2R)-2-(formyloxy)-3-(pentanoyloxy)propoxyphosphonic acid
• Synonyms: (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE

Database IDs

• PubChem SID: 99444838; 160969410
• PubChem CID: 11963565

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.318133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9669111
• LogD (pH = 7.4): -2.9880092
• Log P: 0.46064523
• Molar Refractivity: 59.0304 cm^3
• Polarizability: 24.112131 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.07
• LOG S: -1.71
• Solubility (Water): 5.58e+00 g/l

DETAILS

DrugBank - DB08367

Drug information: experimental