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61787-10-8 molecular structure
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1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 165984
Molecular Formular: C12H14FIN2O5
Molecular Mass: 412.1528332
Monoisotopic Mass: 411.99314778
SMILES and InChIs

SMILES:
[C@H]12C([C@H](O[C@H]1n1cc(c(=O)[nH]c1=O)F)CI)OC(O2)(C)C
Canonical SMILES:
IC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cc(F)c(=O)[nH]c1=O
InChI:
InChI=1S/C12H14FIN2O5/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)16-4-5(13)9(17)15-11(16)18/h4,6-8,10H,3H2,1-2H3,(H,15,17,18)/t6-,7?,8+,10-/m1/s1
InChIKey:
YLUWLJRPWHGNDK-LCFZEIEZSA-N

Cite this record

CBID:165984 http://www.chembase.cn/molecule-165984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3H-pyrimidine-2,4-dione
Synonyms
5'-Deoxy-5-fluoro-5'-iodo-2',3'-O-(1-methylethylidene)uridine
5'-Deoxy-5'-iodo-2',3'-O-isopropylidene-5-fluorouridine
CAS Number
61787-10-8
PubChem SID
162260117
PubChem CID
71315493

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D239850 external link Add to cart
PubChem 71315493 external link
Data Source Data ID Price
TRC
D239850 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.424203  H Acceptors
H Donor LogD (pH = 5.5) 1.2960012 
LogD (pH = 7.4) 1.0166448  Log P 1.3010827 
Molar Refractivity 76.4127 cm3 Polarizability 30.23768 Å3
Polar Surface Area 77.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D239850 external link
An intermediate for the preparation of 5’-Deoxy-5-fluorouridine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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