sodium 1-({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 178019
• Molecular Formular: C19H27N4NaO9S4
• Molecular Mass: 606.68885
• Monoisotopic Mass: 606.05585675
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)ON1C(=O)C(CC1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCSSCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H28N4O9S4.Na/c24-14(4-2-1-3-12-17-11(10-33-12)21-19(28)22-17)20-6-8-35-34-7-5-16(26)32-23-15(25)9-13(18(23)27)36(29,30)31;/h11-13,17H,1-10H2,(H,20,24)(H2,21,22,28)(H,29,30,31);/q;+1/p-1/t11-,12-,13?,17-;/m0./s1
• InChIKey: IBKZNJXGCYVTBZ-IDBHZBAZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 1-({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 3-[[2-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl]dithio]-propanoic Acid 2,5-dioxo-3-sulfo-1-pyrrolidinyl Ester, Sodium Salt; NHS-SS-BIOTIN Sodium Salt; Sulfosuccinimidyl 3-[[2-(Biotinamido)ethyl] dithio]propionate Sodium Salt

Database IDs

• CAS Number: 325143-98-4
• PubChem SID: 164233929
• PubChem CID: 71571496

CALCULATED PROPERTIES

• Acid pKa: -1.3446739
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.3576589
• LogD (pH = 7.4): -3.3578706
• Log P: -2.5996974
• Molar Refractivity: 132.1987 cm^3
• Polarizability: 53.27838 Å^3
• Polar Surface Area: 191.11 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Methanol; Water
• Apperance: White Powder
• Melting Point: 178-180°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S699450

A water soluble biotynylating reagent which can label SERT transiently expressed in vitro. It is water soluble, and ideal for reversible bitynylation reactions.

REFERENCES

• Chen,J.G, et al.: J. Biol. Chem. 273, 12675-12681 (1998)