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7057-27-4 molecular structure
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1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 166034
Molecular Formular: C9H12N2O5
Molecular Mass: 228.20198
Monoisotopic Mass: 228.07462149
SMILES and InChIs

SMILES:
[nH]1c(=O)n(ccc1=O)[C@H]1C(C[C@H](O1)CO)O
Canonical SMILES:
OC1C[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)CO
InChI:
InChI=1S/C9H12N2O5/c12-4-5-3-6(13)8(16-5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6?,8+/m0/s1
InChIKey:
QOXJRLADYHZRGC-OHEWIBQUSA-N

Cite this record

CBID:166034 http://www.chembase.cn/molecule-166034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
Synonyms
3'-Deoxyuridine
3'-Deoxy Uridine
CAS Number
7057-27-4
PubChem SID
162260167
PubChem CID
44374620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288000 external link Add to cart
PubChem 44374620 external link
Data Source Data ID Price
TRC
D288000 external link Add to cart Please log in.
Data Source Data ID
PubChem 44374620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.701471  H Acceptors
H Donor LogD (pH = 5.5) -1.7249745 
LogD (pH = 7.4) -1.7270865  Log P -1.7249475 
Molar Refractivity 51.4685 cm3 Polarizability 20.191685 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
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
176-177°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288000 external link
A potential anti-cancer and anti-viral agents.

REFERENCES

REFERENCES

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  • • Lin, T-S., et al.: J. Med. Chem., 34, 693 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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