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4'-Ethynyl-2'-deoxycytidine

CAT: 0804-HY-161080Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-161080Size:1 Each
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Description
4'-Ethynyl-2'-deoxycytidine is an anticancer nucleoside. 4'-Ethynyl-2'-deoxycytidine can used in study acute lymphoblastic leukemia and diffuse large B-cell lymphoma[1].
CAS Number
232588-95-3
UNSPSC
12352005
Target
Nucleoside Antimetabolite/Analog
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/4-ethynyl-2-deoxycytidine.html
Solubility
10 mM in DMSO
Smiles
N=C1N=C(O)N([C@@H]2O[C@@](CO)(C#C)[C@@H](O)C2)C=C1
Molecular Formula
C11H13N3O4
Molecular Weight
251.24
References & Citations
[1]Calbert ML, et al. 4'-Ethynyl-2'-Deoxycytidine (EdC) Preferentially Targets Lymphoma and Leukemia Subtypes by Inducing Replicative Stress. Mol Cancer Ther. 2023 Dec 8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
CAS Number232588-95-3
PubChem CID9794951
IUPAC Name4-amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Molecular FormulaC11H13N3O4
Molecular Weight251.24
XLogP-1.7
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity478
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O)CO
InChI
InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1
InChIKey
MSPJPGIGNWYLAC-JVUFJMBOSA-N
Chemical Structure
2D Structure
2D structure of 4-amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
CAS: 232588-95-3
CID: 9794951
Formula: C11H13N3O4
MW: 251.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight251.24
XLogP3-1.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass251.09060590
Monoisotopic Mass251.09060590
Topological Polar Surface Area108 Ų
Heavy Atom Count18
Formal Charge0
Complexity478
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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