sodium 2,5-dioxo-1-{[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoyl]oxy}pyrrolidine-3-sulfonate

• ChemBase ID: 178020
• Molecular Formular: C20H29N4NaO9S2
• Molecular Mass: 556.58543
• Monoisotopic Mass: 556.12736481
• SMILES: C1(CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(CCCCC1SCC2C1NC(=O)N2)NCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H30N4O9S2.Na/c25-15(7-4-3-6-13-18-12(11-34-13)22-20(29)23-18)21-9-5-1-2-8-17(27)33-24-16(26)10-14(19(24)28)35(30,31)32;/h12-14,18H,1-11H2,(H,21,25)(H2,22,23,29)(H,30,31,32);/q;+1/p-1
• InChIKey: JJGWLCLUQNFDIS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,5-dioxo-1-{[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoyl]oxy}pyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 2,5-dioxo-1-{[6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoyl]oxy}pyrrolidine-3-sulfonate
• Synonyms: Sulfo-NHS-LC-Biotin; Sulfo-N-succinimidyl 6-(biotinamido) hexanoate Sodium Salt(~90%)

Database IDs

• CAS Number: 191671-46-2
• PubChem SID: 164233930
• PubChem CID: 4682817

CALCULATED PROPERTIES

• Acid pKa: -1.270417
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.0782394
• LogD (pH = 7.4): -3.0784528
• Log P: -2.3969605
• Molar Refractivity: 120.9227 cm^3
• Polarizability: 48.93422 Å^3
• Polar Surface Area: 191.11 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 204-208°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - S699500

Has been used to biotinylate both the antibody and the carrier in the Protein Avidin-Biotin solid surfaces, such as plastics, which may reduce antigenicity. It has also been used to enhance the detection of DNA on nitrocellulose. Spacer Arm: 22.4 Angst

REFERENCES

• Capture System. This system avoids the direct interaction of a captured antibody with Leary, J.J., et al.: Proc. Nat'l. Acad. Sci. (USA), 80, 4045 (1983)
• Suter, M., et al.: Immunology Letters, 13, 313 (1983)
• Gretch, D.R., et al.: Anal. Biochem., 163,