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1262133-66-3 molecular structure
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pentyl N-{1-[(2R,3S,5R)-3-{[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}-4-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate

ChemBase ID: 166005
Molecular Formular: C20H30FN3O9
Molecular Mass: 475.4653032
Monoisotopic Mass: 475.19660778
SMILES and InChIs

SMILES:
[C@@H]1(C([C@H](O[C@H]1n1cc(c(nc1=O)NC(=O)OCCCCC)F)C)O)O[C@H]1[C@H](C([C@H](O1)C)O)O
Canonical SMILES:
CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H](C([C@@H]1O[C@@H]1O[C@@H](C([C@@H]1O)O)C)O)C
InChI:
InChI=1S/C20H30FN3O9/c1-4-5-6-7-30-20(29)23-16-11(21)8-24(19(28)22-16)17-15(13(26)10(3)31-17)33-18-14(27)12(25)9(2)32-18/h8-10,12-15,17-18,25-27H,4-7H2,1-3H3,(H,22,23,28,29)/t9-,10-,12?,13?,14+,15+,17-,18+/m1/s1
InChIKey:
BFJRATXGRKMYFE-DAUFELGXSA-N

Cite this record

CBID:166005 http://www.chembase.cn/molecule-166005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentyl N-{1-[(2R,3S,5R)-3-{[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}-4-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
IUPAC Traditional name
pentyl N-{1-[(2R,3S,5R)-3-{[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}-4-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}carbamate
Synonyms
[1-[5’-Deoxy-2-O-(5’-deoxy-β-D-ribofuranosyl)-β-D-ribofuranosyl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamic Acid Pentyl Ester
5'-Deoxy-2'-O-(5-deoxy-β-D-ribofuranosyl)-5-fluoro-N-[(pentyloxy)carbonyl]cytidine
2'-O-(5'-Deoxy-β-D-ribofuranosyl) Capecitabine
CAS Number
1262133-66-3
PubChem SID
162260138
PubChem CID
71315506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D251000 external link Add to cart
PubChem 71315506 external link
Data Source Data ID Price
TRC
D251000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.226074  H Acceptors
H Donor LogD (pH = 5.5) 0.6737231 
LogD (pH = 7.4) 0.6213576  Log P 0.67444533 
Molar Refractivity 107.6531 cm3 Polarizability 43.028755 Å3
Polar Surface Area 159.38 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
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
80-82°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - D251000 external link
Capecitabine (C175650) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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