Home > Compound List > Compound details
154361-50-9 molecular structure
click picture or here to close

pentyl N-{1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate

ChemBase ID: 163598
Molecular Formular: C15H22FN3O6
Molecular Mass: 359.3500832
Monoisotopic Mass: 359.14926366
SMILES and InChIs

SMILES:
[C@@H]1(C([C@H](O[C@H]1n1cc(c(nc1=O)NC(=O)OCCCCC)F)C)O)O
Canonical SMILES:
CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H](C([C@@H]1O)O)C
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-IZSYJUOESA-N

Cite this record

CBID:163598 http://www.chembase.cn/molecule-163598.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentyl N-{1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
IUPAC Traditional name
pentyl N-{1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}carbamate
Synonyms
5’-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine
[1-(5-Deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]carbamic Acid Pentyl Ester
Capecitibine
Capecytabine
Capiibine
Captabin
Ro 09-1978
Ro 09-1978/000
Xeloda
Capecitabine
CAS Number
154361-50-9
PubChem SID
162257733
PubChem CID
46783385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C175650 external link Add to cart
PubChem 46783385 external link
Data Source Data ID Price
TRC
C175650 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.226098  H Acceptors
H Donor LogD (pH = 5.5) 0.76731384 
LogD (pH = 7.4) 0.71495193  Log P 0.76803607 
Molar Refractivity 82.746 cm3 Polarizability 32.438602 Å3
Polar Surface Area 120.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White to Pale Green Solid expand Show data source
Melting Point
110-121°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C175650 external link
Capecitabine is an antineoplastic agent. Capecitabine is a prodrug of Doxifluridine (D556750).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Muss, H., et al.: New Eng. J. Med., 360, 2055 (2009)
  • • Takahashi, S., et al.: Drug Metab. Disposition, 37, 956 (2009)
  • • Saltz, L., et al.: J. Clin. Oncol., 27, 653 (2009)
  • • Sanderson, H., et al.: Toxicol. Lett., 187, 84 (2009)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle