oxalic acid diethyl [amino(diethoxyphosphoryl)methyl]phosphonate

• ChemBase ID: 75005
• Molecular Formular: C11H25NO10P2
• Molecular Mass: 393.264422
• Monoisotopic Mass: 393.09536927
• SMILES: P(=O)(OCC)(OCC)C(N)P(=O)(OCC)OCC.OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOP(=O)(C(P(=O)(OCC)OCC)N)OCC
• InChI: InChI=1S/C9H23NO6P2.C2H2O4/c1-5-13-17(11,14-6-2)9(10)18(12,15-7-3)16-8-4;3-1(4)2(5)6/h9H,5-8,10H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: PCNHBKSOKHWJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid diethyl [amino(diethoxyphosphoryl)methyl]phosphonate
• IUPAC Traditional name: oxalic acid diethyl amino(diethoxyphosphoryl)methylphosphonate
• Synonyms: Tetraethyl(aminomethylene)bisphosphonate oxalate

Database IDs

• MDL Number: MFCD01631208
• PubChem SID: 162039923
• PubChem CID: 2773809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15914969
• LogD (pH = 7.4): 1.3037285
• Log P: 1.5026809
• Molar Refractivity: 68.304 cm^3
• Polarizability: 28.367186 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true