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145986-11-4 molecular structure
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5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 169127
Molecular Formular: C8H9FN2O4S
Molecular Mass: 248.2314632
Monoisotopic Mass: 248.026706
SMILES and InChIs

SMILES:
C1S[C@@H](O[C@@H]1n1cc(c(=O)[nH]c1=O)F)CO
Canonical SMILES:
OC[C@@H]1O[C@@H](CS1)n1cc(F)c(=O)[nH]c1=O
InChI:
InChI=1S/C8H9FN2O4S/c9-4-1-11(8(14)10-7(4)13)5-3-16-6(2-12)15-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m0/s1
InChIKey:
KOGYOPLNKQJQFM-NTSWFWBYSA-N

Cite this record

CBID:169127 http://www.chembase.cn/molecule-169127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3H-pyrimidine-2,4-dione
Synonyms
(2R-cis)-5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4(1H,3H)-pyrimidinedione
cis 5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4(1H,3H)- pyrimidinedione
CAS Number
145986-11-4
PubChem SID
162263259
PubChem CID
126768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F591850 external link Add to cart
PubChem 126768 external link
Data Source Data ID Price
TRC
F591850 external link Add to cart Please log in.
Data Source Data ID
PubChem 126768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.677286  H Acceptors
H Donor LogD (pH = 5.5) -0.5162344 
LogD (pH = 7.4) -0.6949329  Log P -0.5133895 
Molar Refractivity 53.3882 cm3 Polarizability 20.618954 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F591850 external link
Antiviral nucleoside analog

REFERENCES

REFERENCES

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  • • Jeong, L., et al.: J. Med. Chem., 36, 181 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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