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162204-30-0 molecular structure
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3-methylbutyl N-{1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate

ChemBase ID: 165938
Molecular Formular: C15H22FN3O6
Molecular Mass: 359.3500832
Monoisotopic Mass: 359.14926366
SMILES and InChIs

SMILES:
[C@H]1(C([C@@H](O[C@@H]1C)n1c(=O)nc(c(c1)F)NC(=O)OCCC(C)C)O)O
Canonical SMILES:
CC(CCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@@H](C1O)O)C)C
InChI:
InChI=1S/C15H22FN3O6/c1-7(2)4-5-24-15(23)18-12-9(16)6-19(14(22)17-12)13-11(21)10(20)8(3)25-13/h6-8,10-11,13,20-21H,4-5H2,1-3H3,(H,17,18,22,23)/t8-,10+,11?,13-/m1/s1
InChIKey:
PPVCPOIDSSQXMR-FSWKUEMBSA-N

Cite this record

CBID:165938 http://www.chembase.cn/molecule-165938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutyl N-{1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
IUPAC Traditional name
3-methylbutyl N-{1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}carbamate
Synonyms
[1-(5-Deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]-carbamic Acid 3-Methylbutyl Ester
5'-Deoxy-5-fluoro-N4-(isopentyloxycarbonyl)cytidine
5'-Deoxy-5-fluoro-N-[(3-methylbutoxy)carbonyl]cytidine
CAS Number
162204-30-0
PubChem SID
162260071
PubChem CID
46780619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D235350 external link Add to cart
PubChem 46780619 external link
Data Source Data ID Price
TRC
D235350 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.226082  H Acceptors
H Donor LogD (pH = 5.5) 0.6097643 
LogD (pH = 7.4) 0.5574005  Log P 0.6104865 
Molar Refractivity 82.6936 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
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
95-98°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 - D235350 external link
5'-Desoxycytidine derivatives are used as antitumor agents. A CApecitabine (C175650) impurity,

REFERENCES

REFERENCES

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PATENTS

PATENTS

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