5-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-(7-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase ID: 158608
• Molecular Formular: C33H32N4O8S
• Molecular Mass: 644.69418
• Monoisotopic Mass: 644.194085
• SMILES: c1cc(c(cc1C(=O)NCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)O)c1c2ccc(=O)cc2oc2c1cc(cc2)O
• Canonical SMILES: O=C(NCCNC(=O)c1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1cc(O)cc2)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C33H32N4O8S/c38-18-7-10-25-23(14-18)29(21-9-6-19(39)15-26(21)45-25)20-8-5-17(13-22(20)32(42)43)31(41)35-12-11-34-28(40)4-2-1-3-27-30-24(16-46-27)36-33(44)37-30/h5-10,13-15,24,27,30,38H,1-4,11-12,16H2,(H,34,40)(H,35,41)(H,42,43)(H2,36,37,44)/t24-,27-,30-/m0/s1
• InChIKey: UROXVNHIYQXTRA-LFERIPGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-(7-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC Traditional name: 5-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• Synonyms: Biotin-4-Fluorescein

Database IDs

• PubChem SID: 162252744
• PubChem CID: 71312663

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.4046621
• LogD (pH = 7.4): -1.7457055
• Log P: 1.6519446
• Molar Refractivity: 182.1885 cm^3
• Polarizability: 64.56208 Å^3
• Polar Surface Area: 183.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.4325004
• H Acceptors: 8
• H Donor: 6

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Mol. Weight: mol wt 644.71
• Empirical Formula (Hill Notation): C33H32N4O8S

DETAILS

Sigma Aldrich - B9431

Application
Useful for quantitating biotin binding sites. This reagent binds to avidin more quickly than conventional fluorescein biotin.