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50-89-5 molecular structure
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4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one

ChemBase ID: 105848
Molecular Formular: C10H14N2O5
Molecular Mass: 242.22856
Monoisotopic Mass: 242.09027156
SMILES and InChIs

SMILES:
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O
Canonical SMILES:
OCC1OC(CC1O)n1cc(C)c(nc1=O)O
InChI:
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)
InChIKey:
IQFYYKKMVGJFEH-UHFFFAOYSA-N

Cite this record

CBID:105848 http://www.chembase.cn/molecule-105848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Synonyms
Thymine-2-deoxyriboside
Deoxythymidine
DT
DTHYD
THYMIDINE
CAS Number
50-89-5
EC Number
200-070-4
PubChem SID
162092674
PubChem CID
1134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02194754 external link Add to cart Please log in.
Data Source Data ID
PubChem 1134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7729745  H Acceptors
H Donor LogD (pH = 5.5) -0.7573309 
LogD (pH = 7.4) -1.0661693  Log P -0.75155276 
Molar Refractivity 55.7337 cm3 Polarizability 21.961878 Å3
Polar Surface Area 102.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 °C expand Show data source
Boiling Point
125 °C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
XP2071000 expand Show data source
MSDS Link
Download expand Show data source
Purity
99-100% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194754 external link
Cell Culture Reagent
Crystalline
Purity: 99-100%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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