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Chemical structure of Dox-btn2

GC71260

Dox-btn2

Also known as 5-[(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

Dox-btn2 is a biotinylated derivative of Doxorubicin , with a biotin label at the point of conjugation to doxorubicin at 3'-NH2

ChemicalCAS3026061-31-1MW1017.1FormulaC48H64N4O18S
CAS number
3026061-31-1
Molecular weight
1017.1
Formula
C48H64N4O18S
InChIKey
DCKCIGIDNRWJOI-ULGYFOFFSA-N
Catalogue number
GC71260
Brand
GLPBIO
Computed properties PubChem CID 170712701 · XLogP 0.7 · TPSA 342 Ų · H-bond donors 9
XLogP
0.7
TPSA
342 Ų
H-bond donors
9
H-bond acceptors
19
Rotatable bonds
26
Heavy atoms
71

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

Computed descriptors from PubChem (CID 170712701), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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