Capecitabine

CAT: 0024-sc-205618BSize: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-205618BSize:5 g

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CAS Number

154361-50-9

Chemical Information

Capecitabine

Capecitabine is a carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers. It has a role as an antimetabolite, an antineoplastic agent and a prodrug. It is a carbamate ester, a member of cytidines and an organofluorine compound.

CAS Number	154361-50-9
PubChem CID	60953
IUPAC Name	pentyl 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	0.6
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	25
Formal Charge	0
Complexity	582

SMILES

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

InChI

InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

InChIKey

GAGWJHPBXLXJQN-UORFTKCHSA-N

Chemical Structure

2D Structure

CAS: 154361-50-9

CID: 60953

Formula: C15H22FN3O6

MW: 359.35

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	359.35
XLogP3	0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	359.14926359
Monoisotopic Mass	359.14926359
Topological Polar Surface Area	121 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	582
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

Alternative Products

Catalog	Name
005560	α-Capecitabine
1741-100	Capecitabine

Capecitabine

Chemical Information

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