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1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
165940
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Molecular Formular:
C10H12F2N2O5
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Molecular Mass:
278.2094864
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Monoisotopic Mass:
278.07142793
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SMILES and InChIs
SMILES:
[C@H]1(C([C@@H](O[C@@H]1CO)n1c(=O)[nH]c(=O)c(c1)C)(F)F)O
Canonical SMILES:
OC[C@H]1O[C@H](C([C@H]1O)(F)F)n1cc(C)c(=O)[nH]c1=O
InChI:
InChI=1S/C10H12F2N2O5/c1-4-2-14(9(18)13-7(4)17)8-10(11,12)6(16)5(3-15)19-8/h2,5-6,8,15-16H,3H2,1H3,(H,13,17,18)/t5-,6+,8-/m1/s1
InChIKey:
FKWSSJHRJXJIMZ-GKROBHDKSA-N
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Cite this record
CBID:165940 http://www.chembase.cn/molecule-165940.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
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Synonyms
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2',2'-Difluorothymidine
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2'-Deoxy-2',2'-difluoro Thymidine
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.446978
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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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-0.6887625
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LogD (pH = 7.4)
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-0.6925505
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Log P
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-0.68871397
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Molar Refractivity
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55.6282 cm3
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Polarizability
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21.783693 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent