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

• ChemBase ID: 1454
• Molecular Formular: C3H10O7P2
• Molecular Mass: 220.054822
• Monoisotopic Mass: 219.99017592
• SMILES: CCCO[P@@](=O)(O)OP(=O)(O)O
• Canonical SMILES: CCCO[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)
• InChIKey: JCWMAIAFQQTSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy(propoxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: @propyl trihydrogen diphosphate
• Synonyms: Propyl Trihydrogen Diphosphate

Database IDs

• PubChem SID: 160964913; 46504650
• PubChem CID: 448670

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.759369
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5932307
• LogD (pH = 7.4): -5.2284355
• Log P: -0.18461123
• Molar Refractivity: 39.2797 cm^3
• Polarizability: 16.195168 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.07
• LOG S: -1.27
• Solubility (Water): 1.19e+01 g/l

DETAILS

DrugBank - DB01679

Drug information: experimental