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1132662-08-8 molecular structure
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(2H11)pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate

ChemBase ID: 163599
Molecular Formular: C15H22FN3O6
Molecular Mass: 359.3500832
Monoisotopic Mass: 359.14926366
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([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@H]([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-UORFTKCHSA-N

Cite this record

CBID:163599 http://www.chembase.cn/molecule-163599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H11)pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
IUPAC Traditional name
(2H11)pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}carbamate
Synonyms
5’-Deoxy-5-fluoro-N-[(pentyl-d11-oxy)carbonyl]cytidine
[1-(5-Deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]carbamic Acid Pentyl Ester
Capecitibine-d11
Capecytabine-d11
Capiibine-d11
Captabin-d11
Ro 09-1978-d11
Ro 09-1978/000-d11
Xeloda-d11
Capecitabine-d11
CAS Number
1132662-08-8
PubChem SID
162257734
PubChem CID
50915978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C175652 external link Add to cart
PubChem 50915978 external link
Data Source Data ID Price
TRC
C175652 external link Add to cart Please log in.
Data Source Data ID
PubChem 50915978 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C175652 external link
An isotopically labelled antineoplastic agent. 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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