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Emitefur

CAT: 0013-GTR19197689-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197689-01Size:1 mg
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Description
Emitefur (BOF-A2) is an orally bioavailable prodrug of 5-fluorouracil, demonstrating potent antitumor activity in preclinical research. It has been investigated in vivo for advanced gastric and breast cancers, where it functions as a metabolic inhibitor to suppress tumor growth.
CAS Number
110690-43-2
Product Name Alternative
Emitefur, BOF A2, BOFA 2, BOFA2, BOF-A2, BOFA-2
Purity
98.28% (May vary between batches)
Smiles
C (=O) (N1C (=O) N (COCC) C=C (F) C1=O) C2=CC (C (OC3=C (C#N) C=CC (OC (=O) C4=CC=CC=C4) =N3) =O) =CC=C2
Molecular Formula
C28H19FN4O8
Molecular Weight
558.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Emitefur

Emitefur is a small molecule drug. Emitefur has a monoisotopic molecular weight of 558.12 Da.

CAS Number110690-43-2
PubChem CID65910
IUPAC Name(6-benzoyloxy-3-cyano-2-pyridinyl) 3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
Molecular FormulaC28H19FN4O8
Molecular Weight558.5
XLogP3.6
Topological Polar Surface Area156
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count41
Formal Charge0
Complexity1110
SMILES
CCOCN1C=C(C(=O)N(C1=O)C(=O)C2=CC(=CC=C2)C(=O)OC3=C(C=CC(=N3)OC(=O)C4=CC=CC=C4)C#N)F
InChI
InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3
InChIKey
WTSKMKRYHATLLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emitefur
CAS: 110690-43-2
CID: 65910
Formula: C28H19FN4O8
MW: 558.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.5
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass558.11869174
Monoisotopic Mass558.11869174
Topological Polar Surface Area156 Ų
Heavy Atom Count41
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M34239-01Emitefur

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