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1445-07-4 molecular structure
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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

ChemBase ID: 129165
Molecular Formular: C9H12N2O6
Molecular Mass: 244.20138
Monoisotopic Mass: 244.06953611
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

Cite this record

CBID:129165 http://www.chembase.cn/molecule-129165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
β-pseudouridine
Synonyms
psi-Uridine
5-Ribosyluracie
beta-D-Pseudouridine
5-(beta-D-Ribofuranosyl)uracil
Pseudouridine
CAS Number
1445-07-4
PubChem SID
162223462
PubChem CID
15047
CHEBI ID
17802
Chemspider ID
14319
Wikipedia Title
Pseudouridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.549382  H Acceptors
H Donor LogD (pH = 5.5) -3.100186 
LogD (pH = 7.4) -3.103181  Log P -3.100148 
Molar Refractivity 52.441 cm3 Polarizability 20.901344 Å3
Polar Surface Area 128.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Highly soluble in water. expand Show data source
Apperance
White granular powder expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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