Emtricitabine S- Oxide

CAT: 0926-FE157038-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FE157038-01Size:10 mg

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CAS Number

152128-77-3

Smiles

C1[C@H] (O[C@H] (S1=O) CO) N2C=C (C (=NC2=O) N) F

Molecular Formula

C8H10FN3O4S

Molecular Weight

263.25 g/mol

Controlled

Chemical Information

Emtricitabine sulfoxide

CAS Number	152128-77-3
PubChem CID	10038386
IUPAC Name	4-amino-5-fluoro-1-[(2R,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](S1=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-YGFFCSEESA-N

Chemical Structure

2D Structure

CAS: 152128-77-3

CID: 10038386

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	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
NE16704-01	(+) -Emtricitabine
FS37792-01	(S) -Styrene oxide
RXB90051-01	Brexpiprazole S-oxide
KZB71240-01	Lamivudine S-oxide
ZEA75137-01	Cev (R) -S-oxide
NE153331-01	Emtricitabine-d2,15N
IE182323-01	Emtricitabine impurity 9
NZB21010-01	Emtricitabine carboxylic acid
IE183412-01	Emtricitabine impurity 17
ME16711-01	2-epi- (-) -emtricitabine

Catalog	Name
GTR19205944-01	Emtricitabine S-oxide
A20337-10	Emtricitabine S-oxide 10mg
GTR19279698-01	(Rac) -Emtricitabine S-oxide
A20337-5	Emtricitabine S-oxide 5mg
A20337-1	Emtricitabine S-oxide 1mg
011096	Emtricitabine S-Oxide (Mixture of Diastereomers)
MBS3601849-01	Emtricitabine
296107-01	(+) -Emtricitabine