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BP Fluor 488 TCO

CAT: 0931-T206331-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206331-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2766559-05-9
Bioactivity
BP Fluor 488 TCO reacts with tetrazine to form a stable covalent bond through what is known as an inverse electron-demand Diels-Alder cycloaddition. This reaction is exceptionally rapid (k > 800 M-1 s-1), highly selective, and biocompatible, requiring neither Cu catalysts nor elevated temperatures. No other bioorthogonal reaction pair described to date matches this outstanding rate constant.
Smiles
O=C(O)C=1C=C(C=CC1C=2C=3C=CC(N)=C(C3[O+]=C4C2C=CC(N)=C4S(=O)(=O)O)S(=O)(=O)[O-])C(=O)NCCCCCNC(=O)OC5CCC=CCCC5
Molecular Formula
C35H38N4O12S2
Molecular Weight
770.826
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Amino-6-azaniumylidene-9-[2-carboxy-4-[5-(cyclooct-4-en-1-yloxycarbonylamino)pentylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CAS Number2766559-05-9
PubChem CID177823135
IUPAC Name3-amino-6-azaniumylidene-9-[2-carboxy-4-[5-(cyclooct-4-en-1-yloxycarbonylamino)pentylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
Molecular FormulaC35H38N4O12S2
Molecular Weight770.8
XLogP2.7
Topological Polar Surface Area294
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count53
Formal Charge0
Complexity1760
SMILES
C1CC=CCCC(C1)OC(=O)NCCCCCNC(=O)C2=CC(=C(C=C2)C3=C4C=CC(=[NH2+])C(=C4OC5=C3C=CC(=C5S(=O)(=O)[O-])N)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C35H38N4O12S2/c36-26-15-13-23-28(24-14-16-27(37)32(53(47,48)49)30(24)51-29(23)31(26)52(44,45)46)22-12-11-20(19-25(22)34(41)42)33(40)38-17-7-4-8-18-39-35(43)50-21-9-5-2-1-3-6-10-21/h1-2,11-16,19,21,36H,3-10,17-18,37H2,(H,38,40)(H,39,43)(H,41,42)(H,44,45,46)(H,47,48,49)
InChIKey
GYCNONNWUAVSQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Amino-6-azaniumylidene-9-[2-carboxy-4-[5-(cyclooct-4-en-1-yloxycarbonylamino)pentylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CAS: 2766559-05-9
CID: 177823135
Formula: C35H38N4O12S2
MW: 770.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.8
XLogP32.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass770.19276501
Monoisotopic Mass770.19276501
Topological Polar Surface Area294 Ų
Heavy Atom Count53
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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