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3094-09-5 molecular structure
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1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 11936
Molecular Formular: C9H11FN2O5
Molecular Mass: 246.1924432
Monoisotopic Mass: 246.06519968
SMILES and InChIs

SMILES:
C1(C([C@H](O[C@@H]1C)n1c(=O)[nH]c(=O)c(c1)F)O)O
Canonical SMILES:
C[C@H]1O[C@@H](C(C1O)O)n1cc(F)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5?,6?,8-/m1/s1
InChIKey:
ZWAOHEXOSAUJHY-MMRIIKACSA-N

Cite this record

CBID:11936 http://www.chembase.cn/molecule-11936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3H-pyrimidine-2,4-dione
Synonyms
5-Fluoro-5'-deoxyuridine
CAS Number
3094-09-5
MDL Number
MFCD00866530
PubChem SID
160975243
PubChem CID
56684107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008946 external link Add to cart Please log in.
Data Source Data ID
PubChem 56684107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6742187  H Acceptors
H Donor LogD (pH = 5.5) -1.1717542 
LogD (pH = 7.4) -1.3514775  Log P -1.1688893 
Molar Refractivity 51.2248 cm3 Polarizability 20.08188 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189-191°C expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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