Capecitabine EP Impurity C

CAT: 1299-RM-C160313-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C160313-01Size:10 mg

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CAS Number

161599-46-8

Synonyms

(2R,3R,4R,5R) -2- (4-amino-5-fluoro-2-oxopyrimidin-1 (2H) -yl) -5-methyltetrahydrofuran-3,4-diyl diacetate

Molecular Formula

C13H16FN3O6

Molecular Weight

329.28

Target Alternative Name

Capecitabine

Product Name Synonym

(2R,3R,4R,5R) -2- (4-amino-5-fluoro-2-oxopyrimidin-1 (2H) -yl) -5-methyltetrahydrofuran-3,4-diyl diacetate

Chemical Information

2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine

CAS Number	161599-46-8
PubChem CID	11809635
IUPAC Name	[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
Molecular Formula	C13H16FN3O6
Molecular Weight	329.28
XLogP	-0.7
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	605

SMILES

C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C

InChI

InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1

InChIKey

NWJBWNIUGNXJGO-RPULLILYSA-N

Chemical Structure

2D Structure

CAS: 161599-46-8

CID: 11809635

Formula: C13H16FN3O6

MW: 329.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	329.28
XLogP3	-0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	329.10231340
Monoisotopic Mass	329.10231340
Topological Polar Surface Area	121 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes