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PC Biotin-PEG3-NHS ester

CAT: 0804-HY-140134-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-140134-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PC Biotin-PEG3-NHS ester is a cleavable 3 unit PEG ADC linker used in the synthesis of antibody-drug conjugates (ADCs) [1].
CAS Number
2353409-93-3
UNSPSC
12352203
Hazard Statement
H302, H315, H319, H335
Target
ADC Linker
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pc-biotin-peg3-nhs-ester.html
Purity
95.0
Solubility
10 mM in DMSO
Smiles
O=C(OC(C1=CC(OC)=C(OCCCC(NCCOCCOCCOCCNC(CCCC[C@@H]2SC[C@]([C@]2([H])N3)([H])NC3=O)=O)=O)C=C1[N+]([O-])=O)C)ON4C(CCC4=O)=O
Molecular Formula
C36H52N6O15S
Molecular Weight
840.89
Precautions
H302, H315, H319, H335
References & Citations
[1]Beck A, et al. Strategies and challenges for the next generation of antibody-drug conjugates. Nat Rev Drug Discov. 2017 May;16 (5) :315-337.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Cleavable Linker

Chemical Information

PC Biotin-PEG3-NHS ester
CAS Number2353409-93-3
PubChem CID134827733
IUPAC Name1-[4-[4-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
Molecular FormulaC36H52N6O15S
Molecular Weight840.9
XLogP0.3
Topological Polar Surface Area290
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count28
Heavy Atom Count58
Formal Charge0
Complexity1370
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)OC)OC(=O)ON4C(=O)CCC4=O
InChI
InChI=1S/C36H52N6O15S/c1-23(56-36(48)57-41-32(45)9-10-33(41)46)24-20-27(51-2)28(21-26(24)42(49)50)55-13-5-8-31(44)38-12-15-53-17-19-54-18-16-52-14-11-37-30(43)7-4-3-6-29-34-25(22-58-29)39-35(47)40-34/h20-21,23,25,29,34H,3-19,22H2,1-2H3,(H,37,43)(H,38,44)(H2,39,40,47)/t23?,25-,29-,34-/m0/s1
InChIKey
WXAMRLAFOFNACR-VTJXTUSFSA-N
Chemical Structure
2D Structure
2D structure of PC Biotin-PEG3-NHS ester
CAS: 2353409-93-3
CID: 134827733
Formula: C36H52N6O15S
MW: 840.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight840.9
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count28
Exact Mass840.32113615
Monoisotopic Mass840.32113615
Topological Polar Surface Area290 Ų
Heavy Atom Count58
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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