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ent-Emtricitabine

CAT: 0572-TRC-E525005-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E525005-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
137530-41-7
Synonyms
2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-; 2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)-; 1,3-Oxathiolane, 2(1H)-pyrimidinone deriv.; 4-Amino-5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone; (+)-2'-Deoxy-3'-thia-5-fluorocytidine; (+)-FTC; (2'S,5'R)-Emtricitabine; 4-Amino-5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
NC1=NC(=O)N(C=C1F)[C@H]2CS[C@@H](CO)O2
Molecular Formula
C8 H10 F N3 O3 S
Molecular Weight
247.25
InChI
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m1/s1
Additionnal Information
IUPAC name: 4-amino-5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(+)-2'-Deoxy-3'-thia-5-fluorocytidine
CAS Number137530-41-7
PubChem CID454858
IUPAC Name4-amino-5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Molecular FormulaC8H10FN3O3S
Molecular Weight247.25
XLogP-0.6
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity374
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m1/s1
InChIKey
XQSPYNMVSIKCOC-RITPCOANSA-N
Chemical Structure
2D Structure
2D structure of (+)-2'-Deoxy-3'-thia-5-fluorocytidine
CAS: 137530-41-7
CID: 454858
Formula: C8H10FN3O3S
MW: 247.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.25
XLogP3-0.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass247.04269053
Monoisotopic Mass247.04269053
Topological Polar Surface Area113 Ų
Heavy Atom Count16
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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