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4'-Ethynyl-2'-deoxycytidine

CAT: 0931-T208805-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208805-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
232588-95-3
Target
Nucleoside Antimetabolite/Analog
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Bioactivity
4'-Ethynyl-2'-deoxycytidine is an anticancer nucleoside used in research on acute lymphoblastic leukemia and diffuse large B-cell lymphoma.
Smiles
C(#C)[C@]1(CO)O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2
Molecular Formula
C11H13N3O4
Molecular Weight
251.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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