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Emitefur

CAT: 0931-T27259-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T27259-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110690-43-2
Target
Others
Related Pathways
Others
Purity
0.9877
Bioactivity
Emitefur (BOF-A 2) is an orally active and potent 5-fluorouracil derivative with anticancer and antitumor activity.Emitefur is used in advanced gastric cancer, breast cancer and metabolism-related diseases.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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