1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt(1:1), (3aS,4S,6aR)- (119616-38-5)

The Biotin 3-sulfo-N-hydroxysuccinimide ester sodium salt with the cas number 119616-38-5 is also called EZ-Link Sulfo-NHS-biotin. The IUPAC name is 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonic acid; sodium. Its molecular formula is C₁₄H₁₉N₃O₈S₂^.Na.

Properties Computed from Structure: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 8; (3)Rotatable Bond Count: 8; (4)Tautomer Count: 13; (5)Exact Mass: 444.051126; (6)MonoIsotopic Mass: 444.051126; (7)Topological Polar Surface Area: 193; (8)Heavy Atom Count: 28; (9)Formal Charge: 0; (10)Complexity: 765; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 4; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 2.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. And it has possible risk of harm to the unborn child. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then wear suitable protective clothing. Finally in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: C1C(C(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)O.[Na]
(2)InChI: InChI=1/C14H19N3O8S2.Na/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12;/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24);
(3)InChIKey: WEECOOCIRDDPES-UHFFFAOYAN