Emtricitabine Impurity 50

CAT: 1299-RM-E201850-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E201850-01Size:10 mg

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CAS Number

1160303-44-5

Synonyms

4-amino-5-fluoro-1- ((2R,3S,5S) -2- (hydroxymethyl) -3-oxido-1,3-oxathiolan-5-yl) pyrimidin-2 (1H) -one

Molecular Formula

C8H10FN3O4S

Molecular Weight

263.24

Target Alternative Name

Emtricitabine

Chemical Information

Emtricitabine sulfoxide, (S)-

CAS Number	1160303-44-5
PubChem CID	91800100
IUPAC Name	4-amino-5-fluoro-1-[(2R,3S,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
Molecular Formula	C8H10FN3O4S
Molecular Weight	263.25
XLogP	-2
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	438

SMILES

C1[C@H](O[C@H]([S@]1=O)CO)N2C=C(C(=NC2=O)N)F

InChI

InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+,17-/m0/s1

InChIKey

DMOMZPWPIDCLMB-CRRVBNTOSA-N

Chemical Structure

2D Structure

CAS: 1160303-44-5

CID: 91800100

Formula: C8H10FN3O4S

MW: 263.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.25
XLogP3	-2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	263.03760514
Monoisotopic Mass	263.03760514
Topological Polar Surface Area	124 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	438
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-E201801-01	Emtricitabine Impurity A
RM-E201825-01	Emtricitabine Cis-Cyclic Impurity; Emtricitabine Impurity E
RM-E201804-01	Emtricitabine Impurity D; Emtricitabine Trans-Cyclic Impurity
RM-E201848-01	Emtricitabine Impurity 48; Emtricitabine and Tenofovir Dimer Impurity
RM-E201828-01	Emtricitabine Impurity 28
RM-E201832-01	Emtricitabine Impurity 32
RM-E201823-01	Emtricitabine Impurity 23
RM-E201838-01	Emtricitabine Impurity 38
RM-E201812-01	Emtricitabine Impurity 12
RM-E201853-01	Emtricitabine Impurity 53

Catalog	Name
AR-E01283-01	Emtricitabine Impurity B
AR-E01305-01	Emtricitabine Impurity 8
AR-E01290-01	Emtricitabine Dimer Impurity
AR-E09786-01	Emtricitabine Impurity 43
AR-E09785-01	Emtricitabine Impurity 40
AR-E09783-01	Emtricitabine Impurity 37
AR-E09781-01	Emtricitabine Impurity 33
IE182323-01	Emtricitabine impurity 9
AR-E01304-01	Emtricitabine Impurity 7
AR-E01307	Emtricitabine Impurity 10