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5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
129165
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Molecular Formular:
C9H12N2O6
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Molecular Mass:
244.20138
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Monoisotopic Mass:
244.06953611
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SMILES and InChIs
SMILES:
O=c1[nH]cc(c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
InChIKey:
PTJWIQPHWPFNBW-GBNDHIKLSA-N
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Cite this record
CBID:129165 http://www.chembase.cn/molecule-129165.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(2S,3R,4S,5R)-3,4-dihydroxy-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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psi-Uridine
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5-Ribosyluracie
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beta-D-Pseudouridine
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5-(beta-D-Ribofuranosyl)uracil
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Pseudouridine
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CAS Number
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PubChem SID
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PubChem CID
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CHEBI ID
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Chemspider ID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.549382
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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-3.100186
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LogD (pH = 7.4)
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-3.103181
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Log P
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-3.100148
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Molar Refractivity
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52.441 cm3
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Polarizability
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20.901344 Å3
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Polar Surface Area
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128.12 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
Physical Property
Bioassay(PubChem)
Solubility
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Highly soluble in water.
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Show
data source
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Apperance
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White granular powder
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent