{[hydroxy(pentyloxy)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 2431
• Molecular Formular: C5H14O7P2
• Molecular Mass: 248.107982
• Monoisotopic Mass: 248.02147605
• SMILES: CCCCCO[P@@](=O)(O)OP(=O)(O)O
• Canonical SMILES: CCCCCO[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)
• InChIKey: VFFCVKZHJFIUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy(pentyloxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: @pentyl trihydrogen diphosphate
• Synonyms: Pentyl Trihydrogen Diphosphate

Database IDs

• PubChem SID: 160965882; 46507221
• PubChem CID: 448673

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7593416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.704116
• LogD (pH = 7.4): -4.3392987
• Log P: 0.7045261
• Molar Refractivity: 48.4817 cm^3
• Polarizability: 19.738695 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.57
• LOG S: -1.44
• Solubility (Water): 9.04e+00 g/l

DETAILS

DrugBank - DB02707

Drug information: experimental