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3'-Chloro-3'-Deoxythymidine

CAT: 0572-TRC-C365575-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C365575-25MGSize:25 mg
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CAS Number
25526-94-7
Synonyms
1-(3-Chloro-2,3-dideoxy-β-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione; 1-(3-Chloro-2,3-dideoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione; Zidovudine Imp. B (EP); 892U81; GW 297366X; USP Zidovudine Related Compound B; Ph Eur Zidovudine Impurity B; 3-chloro-3-deoxythymidine 892U81; 3'-chloro-3'-deoxythymidine; Zidovudine Related Compound B; Zidovudine Impurity B
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CC1=CN([C@H]2C[C@H](Cl)[C@@H](CO)O2)C(=O)NC1=O
Molecular Formula
C10 H13 Cl N2 O4
Molecular Weight
260.67
InChI
InChI=1S/C10H13ClN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
Additionnal Information
IUPAC name: 1-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Thymidine, 3'-chloro-3'-deoxy-
CAS Number25526-94-7
PubChem CID72249
IUPAC Name1-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Molecular FormulaC10H13ClN2O4
Molecular Weight260.67
XLogP0
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity385
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)Cl
InChI
InChI=1S/C10H13ClN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
InChIKey
KQVJDKGDGLWBQT-XLPZGREQSA-N
Chemical Structure
2D Structure
2D structure of Thymidine, 3'-chloro-3'-deoxy-
CAS: 25526-94-7
CID: 72249
Formula: C10H13ClN2O4
MW: 260.67
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight260.67
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass260.0563846
Monoisotopic Mass260.0563846
Topological Polar Surface Area78.9 Ų
Heavy Atom Count17
Formal Charge0
Complexity385
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