5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}ethyl)pentanamide

• ChemBase ID: 162069
• Molecular Formular: C33H32N4O8S
• Molecular Mass: 644.69418
• Monoisotopic Mass: 644.194085
• SMILES: c1(ccc2c(c1)Oc1c(ccc(c1)O)C12c2c(cc(cc2)C(=O)NCCNC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)C(=O)O1)O
• Canonical SMILES: O=C(NCCNC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C33H32N4O8S/c38-18-6-9-22-25(14-18)44-26-15-19(39)7-10-23(26)33(22)21-8-5-17(13-20(21)31(42)45-33)30(41)35-12-11-34-28(40)4-2-1-3-27-29-24(16-46-27)36-32(43)37-29/h5-10,13-15,24,27,29,38-39H,1-4,11-12,16H2,(H,34,40)(H,35,41)(H2,36,37,43)/t24-,27-,29-/m0/s1
• InChIKey: AIDMEYLMNJVABB-KMDNEMHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}ethyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}ethyl)pentanamide
• Synonyms: Biotin-4-Fluorescein

Database IDs

• PubChem SID: 162256204
• PubChem CID: 71313975

CALCULATED PROPERTIES

• Acid pKa: 8.719004
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 2.5190299
• LogD (pH = 7.4): 2.498834
• Log P: 2.5192914
• Molar Refractivity: 169.996 cm^3
• Polarizability: 64.587814 Å^3
• Polar Surface Area: 175.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B390700

Biotin-4-Fluorescein is used to quantitate biotin binding sites. Biotin-4-Fluorescein is a reagent that binds to avidin more readily than conventional fluorescein biotin.