FAM DBCO, 6-isomer

Product Introduction

Fluorescein (FAM) is one of the oldest yet well known fluorescent dyes. This derivative of FAM contains cyclooctyne group (dibenzocyclooctyne, abbreviated as DBCO or ADIBO) for the conjugation with azides via copper-free, strain-promoted azide alkyne cycloaddition (spAAc).FAM DBCO can be used for the labeling of proteins, peptides, nucleic acids, and other molecules containing azide groups. Azides react with DBCO spontaneously upon simple mixing. The reaction does not require any catalysts, and it is very efficient.

Chemical Information
Purity	NMR 1H, HPLC-MS (95%)
IUPAC Name	N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
Canonical SMILES	C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCCCCNC(=O)C4=CC5=C(C=C4)C(=O)OC56C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O
InChI	InChI=1S/C42H32N2O7/c45-30-16-19-33-37(23-30)50-38-24-31(46)17-20-34(38)42(33)35-22-28(15-18-32(35)41(49)51-42)40(48)43-21-7-1-2-12-39(47)44-25-29-10-4-3-8-26(29)13-14-27-9-5-6-11-36(27)44/h3-6,8-11,15-20,22-24,45-46H,1-2,7,12,21,25H2,(H,43,48)
InChI Key	QAATVTNRYVCIIR-UHFFFAOYSA-N
Solubility	good in DMF, DMSO
Appearance	orange solid

Computed Properties
XLogP3	6.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	676.22095136 g/mol
Monoisotopic Mass	676.22095136 g/mol
Topological Polar Surface Area	125Ų
Heavy Atom Count	51
Formal Charge	0
Complexity	1340
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes