pentasodium samarium [({2-[bis(phosphonatomethyl)amino]ethyl}(phosphonatomethyl)amino)methyl]phosphonate

• ChemBase ID: 129369
• Molecular Formular: C6H12N2Na5O12P4Sm---
• Molecular Mass: 693.369574
• Monoisotopic Mass: 694.80264876
• SMILES: C(CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])N(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Sm]
• Canonical SMILES: [O-]P(=O)(CN(CP(=O)([O-])[O-])CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Sm]
• InChI: InChI=1S/C6H20N2O12P4.5Na.Sm/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;;/q;5*+1;/p-8
• InChIKey: NSIATQGMQRDOCS-UHFFFAOYSA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: pentasodium samarium [({2-[bis(phosphonatomethyl)amino]ethyl}(phosphonatomethyl)amino)methyl]phosphonate
• IUPAC Traditional name: pentasodium samarium ({2-[bis(phosphonatomethyl)amino]ethyl}(phosphonatomethyl)amino)methylphosphonate
• Synonyms: Samarium (153Sm) lexidronam

Database IDs

• PubChem SID: 162223663
• PubChem CID: 71308267; 9810246
• ATC CODE: V10BX02
• CHEMBL: 1201796
• Wikipedia Title: Samarium_(153Sm)_lexidronam

CALCULATED PROPERTIES

• Acid pKa: 0.9554797
• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): -13.41932
• LogD (pH = 7.4): -13.780967
• Log P: -4.230981
• Molar Refractivity: 71.3404 cm^3
• Polarizability: 31.732025 Å^3
• Polar Surface Area: 259.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Intravenous
• Bioavailability: N/A
• Legal Status: Rx-only
• Pregnancy Category: D (US)