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Thymidine, 3'-deoxy-3'-fluoro-, 5'-acetate
51247-07-5 | DTXSID70199258

Searched by CAS-RN: Found 1 result for '51247-07-5'.

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Intrinsic Properties

Molecular Formula: C12H15FN2O5

Average Mass: 286.259 g/mol

Monoisotopic Mass: 286.096500 g/mol

Structural Identifiers

IUPAC Name: 5'-O-Acetyl-3'-deoxy-3'-fluorothymidine

SMILES: CC(=O)OC[C@H]1O[C@H](C[C@@H]1F)N1C=C(C)C(=O)NC1=O

InChI String: InChI=1S/C12H15FN2O5/c1-6-4-15(12(18)14-11(6)17)10-3-8(13)9(20-10)5-19-7(2)16/h4,8-10H,3,5H2,1-2H3,(H,14,17,18)/t8-,9+,10+/m0/s1

InChIKey: YHHMPZAORRCRSI-IVZWLZJFSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID70199258 (accessed July 23, 2018), Thymidine, 3'-deoxy-3'-fluoro-, 5'-acetate

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.0322 (5)

-

5.00e-03

-

-0.443 to 0.3

-

Water Solubility

-

5.06e-03 (4)

-

4.89e-03

-

1.41e-03 to 9.05e-03

mol/L

Density

-

1.37 (1)

- - - -

g/cm^3

Flash Point

-

246 (1)

- - - -

°C

Melting Point

-

169 (4)

-

164

-

138 to 211

°C

Boiling Point

-

367 (4)

-

353

-

263 to 497

°C

Vapor Pressure

-

1.06e-07 (3)

-

1.28e-08

-

3.16e-10 to 3.04e-07

mmHg

Viscosity

-

87.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

11.2 (1)

- - - - -

Henry's Law

-

1.72e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.0322 (5)

5.00e-03

-0.443 to 0.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.3

Not Available

Not Available

NICEATM

2.41e-01

Not Available

Available

ACD/Labs Consensus

5.00e-03

Not Available

Not Available

ACD/Labs

-0.264

Not Available

Not Available

OPERA

-0.443

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.06e-03 (4)

4.89e-03

1.41e-03 to 9.05e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.41e-03 mol/L

Not Available

Not Available

NICEATM

7.41e-03 mol/L

Not Available

Available

OPERA

9.05e-03 mol/L

OPERA Model Report

Available

TEST

2.38e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

246 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

246 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (4)

164

138 to 211

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

211 °C

Not Available

Not Available

NICEATM

138 °C

Not Available

Available

OPERA

180 °C

OPERA Model Report

Available

TEST

147 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

367 (4)

353

263 to 497

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

497 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

OPERA

263 °C

OPERA Model Report

Available

TEST

398 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.06e-07 (3)

1.28e-08

3.16e-10 to 3.04e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.16e-10 mmHg

Not Available

Available

OPERA

3.04e-07 mmHg

OPERA Model Report

Available

TEST

1.28e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

87.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

87.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.72e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.72e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

89.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.02e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.63 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.23e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.94 (3)

-

2.18

-

7.58e-01 to 2.87

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

89.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

89.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.02e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.63 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.23e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.23e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.94 (3)

2.18

7.58e-01 to 2.87

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.58e-01

Not Available

Available

OPERA

2.87

OPERA Model Report

Available

TEST

2.18

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Thymidine, 3'-deoxy-3'-fluoro-, 5'-acetate
5'-O-Acetyl-3'-deoxy-3'-fluorothymidine
51247-07-5 Active CAS-RN
3'-Deoxy-3'-fluoro-5'-O-acetylthymidine
5'-O-Acetyl-3'-deoxy-3'-fluorothymidine
Acetyl-FLT
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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