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162254831 molecular structure
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(1R,9R,10R)-10-(hydroxymethyl)-4-(2H3)methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

ChemBase ID: 160696
Molecular Formular: C10H12N2O4
Molecular Mass: 224.21328
Monoisotopic Mass: 224.07970687
SMILES and InChIs

SMILES:
[C@@H]12C[C@@H](O[C@@H]1CO)n1c(nc(=O)c(c1)C)O2
Canonical SMILES:
OC[C@H]1O[C@@H]2C[C@H]1Oc1n2cc(c(=O)n1)C
InChI:
InChI=1S/C10H12N2O4/c1-5-3-12-8-2-6(7(4-13)15-8)16-10(12)11-9(5)14/h3,6-8,13H,2,4H2,1H3/t6-,7-,8-/m1/s1
InChIKey:
JCSNHEYOIASGKU-BWZBUEFSSA-N

Cite this record

CBID:160696 http://www.chembase.cn/molecule-160696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,10R)-10-(hydroxymethyl)-4-(2H3)methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
IUPAC Traditional name
(1R,9R,10R)-10-(hydroxymethyl)-4-(2H3)methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
Synonyms
(2R,3R,5R)-2,3-Dihydro-3-(hydroxymethyl)-8-methyl-2,5-methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one-d3
2,3'-Anhydro-1-(2'-deoxy-β-D-threo-pentofuranosyl)thymine-d3
2,3'-O-Cyclothymidine-d3
NSC 144601-d3
O-2,3'-Cyclothymidine-d3
2,3'-Anhydrothymidine-d3
PubChem SID
162254831
PubChem CID
71313436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A656502 external link Add to cart
PubChem 71313436 external link
Data Source Data ID Price
TRC
A656502 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.588505  H Acceptors
H Donor LogD (pH = 5.5) 0.029251672 
LogD (pH = 7.4) 0.029251644  Log P 0.029251672 
Molar Refractivity 52.6216 cm3 Polarizability 20.801762 Å3
Polar Surface Area 71.36 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
Water expand Show data source
Apperance
White Crystalline Powder expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A656502 external link
An intermediate in the preparation of labelled thymidine derivatives

REFERENCES

REFERENCES

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  • • el Kouni, M., et al.: Biochem. Pharmacol., 51, 1687 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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