Products for Research Use Only

Dox-btn2

CAT: 0013-GTR19234350-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234350-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Dox-btn2 is a biotinylated doxorubicin derivative designed for cellular imaging applications. Unlike the nuclear localization of doxorubicin, Dox-btn2 primarily localizes to the cytoplasm, enabling its use in tracking drug delivery and studying subcellular distribution in both in vitro and in vivo research models.
CAS Number
3026061-31-1
Field of Research
Cell Biology, Epigenetics & Chromatin, Infectious Disease & Virology, Molecular Biology, Protein Biochemistry, Signal Transduction
Smiles
OC=1C2=C ([C@@H] (O[C@H]3C[C@H] (NC (CCOCCOCCOCCOCCNC (CCCC[C@H]4[C@@]5 ([C@] (CS4) (NC (=O) N5) [H]) [H]) =O) =O) [C@H] (O) [C@H] (C) O3) C[C@@] (C (CO) =O) (O) C2) C (O) =C6C1C (=O) C=7C (C6=O) =C (OC) C=CC7
Molecular Formula
C48H64N4O18S
Molecular Weight
1017.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dox-btn2
CAS Number3026061-31-1
PubChem CID170712701
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC48H64N4O18S
Molecular Weight1017.1
XLogP0.7
Topological Polar Surface Area342
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Heavy Atom Count71
Formal Charge0
Complexity1840
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)O
InChI
InChI=1S/C48H64N4O18S/c1-25-42(57)28(50-35(56)10-12-65-14-16-67-18-19-68-17-15-66-13-11-49-34(55)9-4-3-8-32-41-29(24-71-32)51-47(62)52-41)20-36(69-25)70-31-22-48(63,33(54)23-53)21-27-38(31)46(61)40-39(44(27)59)43(58)26-6-5-7-30(64-2)37(26)45(40)60/h5-7,25,28-29,31-32,36,41-42,53,57,59,61,63H,3-4,8-24H2,1-2H3,(H,49,55)(H,50,56)(H2,51,52,62)/t25-,28-,29-,31-,32-,36-,41-,42+,48-/m0/s1
InChIKey
DCKCIGIDNRWJOI-ULGYFOFFSA-N
Chemical Structure
2D Structure
2D structure of Dox-btn2
CAS: 3026061-31-1
CID: 170712701
Formula: C48H64N4O18S
MW: 1017.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1017.1
XLogP30.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Exact Mass1016.39363238
Monoisotopic Mass1016.39363238
Topological Polar Surface Area342 Ų
Heavy Atom Count71
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes