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20235-78-3 molecular structure
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1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 178591
Molecular Formular: C9H12N2O5S
Molecular Mass: 260.26698
Monoisotopic Mass: 260.04669249
SMILES and InChIs

SMILES:
[C@H]1(C([C@@H](O[C@@H]1CO)n1c(=S)[nH]c(=O)cc1)O)O
Canonical SMILES:
OC[C@H]1O[C@H](C([C@H]1O)O)n1ccc(=O)[nH]c1=S
InChI:
InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6+,7?,8-/m1/s1
InChIKey:
GJTBSTBJLVYKAU-JDNPWWSISA-N

Cite this record

CBID:178591 http://www.chembase.cn/molecule-178591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-pyrimidin-4-one
Synonyms
1-β-D-Ribofuranosyl-2-thiouracil
2-Thiouridine
CAS Number
20235-78-3
PubChem SID
164234501
PubChem CID
57375564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T384000 external link Add to cart
PubChem 57375564 external link
Data Source Data ID Price
TRC
T384000 external link Add to cart Please log in.
Data Source Data ID
PubChem 57375564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.010366  H Acceptors
H Donor LogD (pH = 5.5) -1.5266962 
LogD (pH = 7.4) -1.6194216  Log P -1.5253725 
Molar Refractivity 60.5565 cm3 Polarizability 24.098125 Å3
Polar Surface Area 102.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
192-197°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T384000 external link
Modified nucleotide, essential for normal cell growth in some bacterial species. This compound is also able to chelate several metal ions.

REFERENCES

REFERENCES

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  • • Ikeuchi, Y., et al.: Mol. Cell, 21, 97 (2006)
  • • Odani, A., et al.: J. Inorg. Biochem., 101, 727 (2006)
  • • Wohlgamuth-Benedum, J., et al.: J. Biol. Chem., 284, 23947 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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