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4449-43-8 molecular structure
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1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 102791
Molecular Formular: C10H14N2O5
Molecular Mass: 242.22856
Monoisotopic Mass: 242.09027156
SMILES and InChIs

SMILES:
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
Canonical SMILES:
OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=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:102791 http://www.chembase.cn/molecule-102791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
thymidine
TdR
Synonyms
1-(2-Deoxy-β-D-ribofuranosyl)-5-methyluracil
1-(2-Deoxy-β-D-ribofuranosyl)thymine
2'-Deoxythymidine
Thymine deoxyriboside
THYMIDINE
1-[2-Deoxy-α-D-ribofuranosyl]-5-methyluracil
α-THYMIDINE
1-(2-Deoxy-α-D-ribofuranosyl)-5-methyluracil
α-Thymidine
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CAS Number
4449-43-8
50-89-5
EC Number
200-070-4
MDL Number
MFCD00069766
MFCD00006537
PubChem SID
24900166
162091265
PubChem CID
1134
CHEMBL
52609
DrugBank ID
DB04485
MeSH Name
Thymidine
Unique Ingredient Identifier
VC2W18DGKR
Wikipedia Title
Thymidine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.960277  H Acceptors
H Donor LogD (pH = 5.5) -1.1190685 
LogD (pH = 7.4) -1.1202337  Log P -1.1190536 
Molar Refractivity 55.412 cm3 Polarizability 22.001661 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)
Melting Point
185 °C expand Show data source
187 - 189°C expand Show data source
Boiling Point
125 °C expand Show data source
Hydrophobicity(logP)
-1.385 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
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99-100% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156913 external link
Crystalline
MP Biomedicals - 02103056 external link
Crystalline
Purity: 99-100%
Sigma Aldrich - T3763 external link
Other Notes
Unnatural epimer
Application
α-Thymidine (α-Thymidine) is the unnatural epimer of thymidine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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