Capecitabine EP Impurity D

CAT: 1299-RM-C160304-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C160304-01Size:10 mg

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CAS Number

910129-15-6

Synonyms

5'-Deoxy-5-fluoro-N-[ (2-methylbutoxy) carbonyl]cytidine

Molecular Formula

C15H22FN3O6

Molecular Weight

359.35

Target Alternative Name

Capecitabine

Product Name Synonym

5'-Deoxy-5-fluoro-N-[ (2-methylbutoxy) carbonyl]cytidine

Chemical Information

5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)cytidine

CAS Number	910129-15-6
PubChem CID	57355711
IUPAC Name	2-methylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
Molecular Formula	C15H22FN3O6
Molecular Weight	359.35
XLogP	0.5
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	596

SMILES

CCC(C)COC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O

InChI

InChI=1S/C15H22FN3O6/c1-4-7(2)6-24-15(23)18-12-9(16)5-19(14(22)17-12)13-11(21)10(20)8(3)25-13/h5,7-8,10-11,13,20-21H,4,6H2,1-3H3,(H,17,18,22,23)/t7?,8-,10-,11-,13-/m1/s1

InChIKey

WBAXSXXYPPILCT-DGHYOTGBSA-N

Chemical Structure

2D Structure

CAS: 910129-15-6

CID: 57355711

Formula: C15H22FN3O6

MW: 359.35

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	359.35
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	359.14926359
Monoisotopic Mass	359.14926359
Topological Polar Surface Area	121 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	596
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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AR-C05962-01	Capecitabine Impurity 20
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Capecitabine EP Impurity D

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