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2-Thio-2’-deoxy Cytidine

CAT: 0572-TRC-T350050-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T350050-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
169557-13-5
Synonyms
2-Thio-2'-deoxy Cytidine
Hazard Statement
No Data Available
Smiles
NC1=NC(=S)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2
Molecular Formula
C9 H13 N3 O3 S
Molecular Weight
243.283
InChI
InChI=1S/C9H13N3O3S/c10-7-1-2-12(9(16)11-7)8-3-5(14)6(4-13)15-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,16)/t5-,6+,8+/m0/s1
Additionnal Information
IUPAC name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Shipping Conditions
Room Temperature

Chemical Information

4-Amino-1-(2-deoxy-beta-D-threo-pentofuranosyl)pyrimidine-2(1H)-thione
CAS Number169557-13-5
PubChem CID71752528
IUPAC Name4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Molecular FormulaC9H13N3O3S
Molecular Weight243.29
XLogP-1.2
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity358
SMILES
C1[C@H]([C@H](O[C@H]1N2C=CC(=NC2=S)N)CO)O
InChI
InChI=1S/C9H13N3O3S/c10-7-1-2-12(9(16)11-7)8-3-5(14)6(4-13)15-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,16)/t5-,6-,8-/m1/s1
InChIKey
WMLHZFBXLAULRZ-ATRFCDNQSA-N
Chemical Structure
2D Structure
2D structure of 4-Amino-1-(2-deoxy-beta-D-threo-pentofuranosyl)pyrimidine-2(1H)-thione
CAS: 169557-13-5
CID: 71752528
Formula: C9H13N3O3S
MW: 243.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight243.29
XLogP3-1.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass243.06776246
Monoisotopic Mass243.06776246
Topological Polar Surface Area123 Ų
Heavy Atom Count16
Formal Charge0
Complexity358
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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