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162254787 molecular structure
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1-[(1R,3R,5R)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-(2H3)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 160652
Molecular Formular: C10H12N2O4
Molecular Mass: 224.21328
Monoisotopic Mass: 224.07970687
SMILES and InChIs

SMILES:
O1[C@H]2[C@@H](C[C@@H]1n1c(=O)[nH]c(=O)c(c1)C)OC2
Canonical SMILES:
O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@H]2[C@@H](C1)OC2
InChI:
InChI=1S/C10H12N2O4/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(16-8)4-15-6/h3,6-8H,2,4H2,1H3,(H,11,13,14)/t6-,7-,8-/m1/s1
InChIKey:
OAWLMYIJZBBZTP-BWZBUEFSSA-N

Cite this record

CBID:160652 http://www.chembase.cn/molecule-160652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1R,3R,5R)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-(2H3)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(1R,3R,5R)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-(2H3)methyl-3H-pyrimidine-2,4-dione
Synonyms
1-(3,5-Anhydro-2-deoxy-β-D-threo-pentofuranosyl)-thymine, Methyl-d3
NSC98948-d3
1-(3,5-Anhydro-2-deoxy-β-D-threo-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione, Methyl-d3
PubChem SID
162254787
PubChem CID
46780402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637782 external link Add to cart
PubChem 46780402 external link
Data Source Data ID Price
TRC
A637782 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.960326  H Acceptors
H Donor LogD (pH = 5.5) 0.04263511 
LogD (pH = 7.4) 0.041470006  Log P 0.042649984 
Molar Refractivity 51.9019 cm3 Polarizability 20.674318 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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