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143157-24-8 molecular structure
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[(2R,3S,5S)-3-(benzoyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate

ChemBase ID: 168039
Molecular Formular: C23H18F2N2O7
Molecular Mass: 472.3950264
Monoisotopic Mass: 472.10820737
SMILES and InChIs

SMILES:
[C@H]1(C([C@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O)(F)F)OC(=O)c1ccccc1
Canonical SMILES:
O=c1ccn(c(=O)[nH]1)[C@H]1O[C@@H]([C@@H](C1(F)F)OC(=O)c1ccccc1)COC(=O)c1ccccc1
InChI:
InChI=1S/C23H18F2N2O7/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)27-12-11-17(28)26-22(27)31/h1-12,16,18,21H,13H2,(H,26,28,31)/t16-,18+,21+/m1/s1
InChIKey:
DBSVRWFIIMWGLT-MMOPVJDHSA-N

Cite this record

CBID:168039 http://www.chembase.cn/molecule-168039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,5S)-3-(benzoyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
IUPAC Traditional name
[(2R,3S,5S)-3-(benzoyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
Synonyms
1-(3,5-Di-O-benzoyl-2-deoxy-2,2-difluoro-α-D-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione
1'-Epi 2',2'-Difluoro-2'-deoxyuridine 3',5'-Dibenzoate
CAS Number
143157-24-8
PubChem SID
162262171
PubChem CID
29979335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E584805 external link Add to cart
PubChem 29979335 external link
Data Source Data ID Price
TRC
E584805 external link Add to cart Please log in.
Data Source Data ID
PubChem 29979335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.196126  H Acceptors
H Donor LogD (pH = 5.5) 3.9062488 
LogD (pH = 7.4) 3.8995245  Log P 3.906335 
Molar Refractivity 110.9151 cm3 Polarizability 42.74635 Å3
Polar Surface Area 111.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid 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 - E584805 external link
Protected epimer of a Gemcitabine degradation product.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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