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5-chloro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
164181
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Molecular Formular:
C9H11ClN2O5
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Molecular Mass:
262.64704
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Monoisotopic Mass:
262.03564914
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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)Cl)O
Canonical SMILES:
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Cl)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11ClN2O5/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)/t5-,6-,7-/m1/s1
InChIKey:
NJCXGFKPQSFZIB-FSDSQADBSA-N
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Cite this record
CBID:164181 http://www.chembase.cn/molecule-164181.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-chloro-1-[(2R,4R,5R)-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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5-chloro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
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Synonyms
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5-Chloro-2'-deoxyuridine
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2'-Deoxy-5-chlorouridine
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5-Chlorodeoxyuridine
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Chlorodeoxyuridine
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5-Chloro-2'-deoxyuridine
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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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7.972004
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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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-0.85526407
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LogD (pH = 7.4)
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-0.95558345
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Log P
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-0.8538184
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Molar Refractivity
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55.8462 cm3
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Polarizability
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22.147081 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
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent