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362-43-6 molecular structure
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1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 110276
Molecular Formular: C12H16N2O6
Molecular Mass: 284.26524
Monoisotopic Mass: 284.10083624
SMILES and InChIs

SMILES:
CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n1ccc(=O)[nH]c1=O
Canonical SMILES:
OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1
InChIKey:
GFDUSNQQMOENLR-PEBGCTIMSA-N

Cite this record

CBID:110276 http://www.chembase.cn/molecule-110276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-pyrimidine-2,4-dione
Synonyms
2′,3′-O-Isopropylideneuridine
2',3'-ISOPROPYLIDENEURIDINE
CAS Number
362-43-6
EC Number
206-647-7
MDL Number
MFCD00034509
PubChem SID
24895983
162095431
PubChem CID
64967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 64967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.701324  H Acceptors
H Donor LogD (pH = 5.5) -0.71284455 
LogD (pH = 7.4) -0.71495736  Log P -0.71281755 
Molar Refractivity 64.7726 cm3 Polarizability 25.759104 Å3
Polar Surface Area 97.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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German water hazard class
3 expand Show data source
Purity
≥99% (HPLC) expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214396 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - I5127 external link
Application
2′,3′-O-Isopropylideneuridine is used in the chemical synthesis of N-benzoylated uridine derivatives and N3-substituted 2′,3′-O-isopropylideneuridines with central nervous system (CNS) depressant activity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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