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2-epi-Emtricitabine

CAT: 1596-AR-E01285-01Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-E01285-01Size:150
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CAS Number
145416-34-8
Synonyms
4-amino-5-fluoro-1- ((2S,5S) -2- (hydroxymethyl) -1,3-oxathiolan-5-yl) pyrimidin-2 (1H) -one;4-Amino-5-fluoro-1-[ (2S,5S) -2-hydroxymethyl) -1,3-oxathiolan-5-yl]-2- (1H-pyrimidinone; (2S-trans) -4-Amino-5-fluoro-1-[2- (hydroxymethyl) -1,3-oxathiolan-5-yl]-2 (1H) -pyrimidinone
Molecular Formula
C8H10FN3O3S
Molecular Weight
247.24
API Name
Emtricitabine

Chemical Information

2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2S-trans)-
CAS Number145416-34-8
PubChem CID22858382
IUPAC Name4-amino-5-fluoro-1-[(2S,5S)-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-/m0/s1
InChIKey
XQSPYNMVSIKCOC-WDSKDSINSA-N
Chemical Structure
2D Structure
2D structure of 2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2S-trans)-
CAS: 145416-34-8
CID: 22858382
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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