{[hydroxy(3-methylbutoxy)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 2240
• Molecular Formular: C5H14O7P2
• Molecular Mass: 248.107982
• Monoisotopic Mass: 248.02147605
• SMILES: P(=O)(O)(O)O[P@](=O)(O)OCCC(C)C
• Canonical SMILES: CC(CCO[P@](=O)(OP(=O)(O)O)O)C
• InChI: InChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
• InChIKey: IPFXNYPSBSIFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy(3-methylbutoxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: @isopentyl pyrophosphate
• Synonyms: Isopentyl Pyrophosphate

Database IDs

• PubChem SID: 46509078; 160965693
• PubChem CID: 448400

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7593148
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.861688
• LogD (pH = 7.4): -4.496849
• Log P: 0.5469765
• Molar Refractivity: 48.4293 cm^3
• Polarizability: 19.738695 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.22
• LOG S: -1.44
• Solubility (Water): 9.07e+00 g/l

DETAILS

DrugBank - DB02508

Drug information: experimental