sodium hydrogen [1-hydroxy-3-(pentylamino)-1-phosphonopropyl]phosphonate

• ChemBase ID: 166265
• Molecular Formular: C8H20NNaO7P2
• Molecular Mass: 327.184192
• Monoisotopic Mass: 327.06126953
• SMILES: C(CCCNCCC(O)(P(=O)(O)[O-])P(=O)(O)O)C.[Na+]
• Canonical SMILES: CCCCCNCCC(P(=O)(O)O)(P(=O)(O)[O-])O.[Na+]
• InChI: InChI=1S/C8H21NO7P2.Na/c1-2-3-4-6-9-7-5-8(10,17(11,12)13)18(14,15)16;/h9-10H,2-7H2,1H3,(H2,11,12,13)(H2,14,15,16);/q;+1/p-1
• InChIKey: GCEDURVNUIBCGE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen [1-hydroxy-3-(pentylamino)-1-phosphonopropyl]phosphonate
• IUPAC Traditional name: sodium hydrogen 1-hydroxy-3-(pentylamino)-1-phosphonopropylphosphonate
• Synonyms: P,P'-[1-Hydroxy-3-(pentylamino)propylidene]bisphosphonic Acid Sodium Salt; N-Desmethyl Ibandronate Sodium

Database IDs

• CAS Number: 953805-81-7
• PubChem SID: 162260398
• PubChem CID: 71315659

CALCULATED PROPERTIES

• Acid pKa: 0.6608183
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.659813
• LogD (pH = 7.4): -4.995654
• Log P: -2.6170213
• Molar Refractivity: 64.7463 cm^3
• Polarizability: 26.224476 Å^3
• Polar Surface Area: 150.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D291755

Ibandronate sodium (I120001) impurity.

REFERENCES

• Dunn, C., et al.: Drugs, 2001, 61, 685 (2001)
• Szabo, C., et al.: J. Med. Chem., 45, 2185 (2001)