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5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
102919
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Molecular Formular:
C9H11FN2O5
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Molecular Mass:
246.1924432
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Monoisotopic Mass:
246.06519968
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SMILES and InChIs
SMILES:
OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Canonical SMILES:
OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
InChIKey:
ODKNJVUHOIMIIZ-UHFFFAOYSA-N
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Cite this record
CBID:102919 http://www.chembase.cn/molecule-102919.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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Synonyms
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2'-Deoxy-5-Fluorouridine
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Floxuridine
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5-Fluoro-2'-deoxyuridine
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5-FLUORODEOXYURIDINE
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5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.678643
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.3179972
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LogD (pH = 7.4)
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-1.4962441
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Log P
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-1.3151612
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Molar Refractivity
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51.2578 cm3
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Polarizability
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20.081879 Å3
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Polar Surface Area
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99.1 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent