({[2-(dimethylamino)ethoxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase ID: 2864
• Molecular Formular: C4H13NO7P2
• Molecular Mass: 249.096042
• Monoisotopic Mass: 249.01672502
• SMILES: CN(C)CCO[P@@](=O)(O)OP(=O)(O)O
• Canonical SMILES: CN(CCO[P@](=O)(OP(=O)(O)O)O)C
• InChI: InChI=1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
• InChIKey: QGKJQRINUQGSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[2-(dimethylamino)ethoxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: [2-(dimethylamino)ethoxy(hydroxy)phosphoryl]oxyphosphonic acid
• Synonyms: 2-Dimethylamino-Ethyl-Diphosphate

Database IDs

• PubChem SID: 160966311; 46506021
• PubChem CID: 447358

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.736105
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.5831647
• LogD (pH = 7.4): -5.1987534
• Log P: -2.7282455
• Molar Refractivity: 48.0262 cm^3
• Polarizability: 19.46997 Å^3
• Polar Surface Area: 116.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.51
• LOG S: -1.23
• Solubility (Water): 1.46e+01 g/l

DETAILS

DrugBank - DB03165

Drug information: experimental