6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentyl}hexanamide

• ChemBase ID: 130799
• Molecular Formular: C42H50N6O8S2
• Molecular Mass: 831.0118
• Monoisotopic Mass: 830.31315459
• SMILES: c1cc2c(cc1NC(=S)NCCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1[C@@H]3[C@H](CS1)NC(=O)N3)C1(c3ccc(cc3Oc3c1ccc(c3)O)O)OC2=O
• Canonical SMILES: O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/C42H50N6O8S2/c49-26-13-16-29-33(22-26)55-34-23-27(50)14-17-30(34)42(29)31-21-25(12-15-28(31)39(53)56-42)46-41(57)45-20-8-2-7-19-44-36(51)10-3-1-6-18-43-37(52)11-5-4-9-35-38-32(24-58-35)47-40(54)48-38/h12-17,21-23,32,35,38,49-50H,1-11,18-20,24H2,(H,43,52)(H,44,51)(H2,45,46,57)(H2,47,48,54)/t32-,35-,38-/m0/s1
• InChIKey: YRQXINXZKRVBGQ-INIOENKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentyl}hexanamide
• IUPAC Traditional name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[({3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentyl}hexanamide
• Synonyms: Fluorescein biotin; 5(6)-(Biotinamidohexanoylamido)pentylthioureidylfluorescein

Database IDs

• CAS Number: 134759-22-1
• MDL Number: MFCD00132986
• PubChem SID: 24892103; 162225077
• PubChem CID: 16219057

CALCULATED PROPERTIES

• Acid pKa: 8.615728
• H Acceptors: 6
• H Donor: 8
• LogD (pH = 5.5): 4.7937737
• LogD (pH = 7.4): 4.7683682
• Log P: 4.7941046
• Molar Refractivity: 228.0191 cm^3
• Polarizability: 87.02585 Å^3
• Polar Surface Area: 199.38 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%

DETAILS

Sigma Aldrich - B8889

Frequently Asked Questions
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