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2-Furanmethanol, 5-(2-amino-6-fluoro-9H-purin-9-yl)tetrahydro-, (2S,5R)-
132194-21-9 | DTXSID10157413

Searched by CAS-RN: Found 1 result for '132194-21-9'.

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Intrinsic Properties

Molecular Formula: C10H12FN5O2

Average Mass: 253.237 g/mol

Monoisotopic Mass: 253.097503 g/mol

Structural Identifiers

IUPAC Name: [(2S,5R)-5-(2-Amino-6-fluoro-9H-purin-9-yl)oxolan-2-yl]methanol

SMILES: NC1=NC2=C(N=CN2[C@H]2CC[C@@H](CO)O2)C(F)=N1

InChI String: InChI=1S/C10H12FN5O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

InChIKey: WGGSHIMNNHZRNU-NTSWFWBYSA-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/DTXSID10157413 (accessed July 21, 2018), 2-Furanmethanol, 5-(2-amino-6-fluoro-9H-purin-9-yl)tetrahydro-, (2S,5R)-

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

-0.0500 (1)

-0.326 (5)

-

-0.250

-0.0500

-0.604 to -0.0410

-

Water Solubility

-

1.31e-01 (4)

-

8.94e-03

-

3.59e-03 to 5.01e-01

mol/L

Density

-

1.80 (2)

-

1.80

-

1.74 to 1.86

g/cm^3

Flash Point

-

295 (2)

-

295

-

291 to 300

°C

Melting Point

-

202 (4)

-

200

-

195 to 212

°C

Boiling Point

-

409 (5)

-

386

-

301 to 573

°C

Surface Tension

-

75.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

163 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.24e-09 (4)

-

1.83e-10

-

5.93e-14 to 2.06e-08

mmHg

LogKoa: Octanol-Air

-

9.14 (1)

- - - - -

Henry's Law

-

5.28e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.80 (1)

- - - - -

Molar Refractivity

-

58.1 (1)

- - - -

cm^3

Molar Volume

-

136 (1)

- - - -

cm^3

Polarizability

-

23.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.0500 (1)

-

-0.0500

Predicted

-0.326 (5)

-0.250

-0.604 to -0.0410

Experimental

Source

Result

PhysPropNCCT

-0.0500

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.600

Not Available

Not Available

NICEATM

-0.604

Not Available

Available

ACD/Labs Consensus

-0.137

Not Available

Not Available

ACD/Labs

-0.250

Not Available

Not Available

OPERA

-0.0410

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.31e-01 (4)

8.94e-03

3.59e-03 to 5.01e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.84e-03 mol/L

Not Available

Not Available

NICEATM

3.59e-03 mol/L

Not Available

Available

OPERA

5.01e-01 mol/L

OPERA Model Report

Available

TEST

1.30e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.80 (2)

1.80

1.74 to 1.86

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.86 g/cm^3

Not Available

Not Available

TEST

1.74 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

295 (2)

295

291 to 300

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

300 °C

Not Available

Not Available

TEST

291 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

202 (4)

200

195 to 212

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

195 °C

Not Available

Not Available

NICEATM

212 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

195 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

409 (5)

386

301 to 573

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

462 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

573 °C

Not Available

Not Available

OPERA

326 °C

OPERA Model Report

Available

TEST

386 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

75.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

163 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

163 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.24e-09 (4)

1.83e-10

5.93e-14 to 2.06e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.66e-11 mmHg

Not Available

Available

ACD/Labs

5.93e-14 mmHg

Not Available

Not Available

OPERA

3.50e-10 mmHg

OPERA Model Report

Available

TEST

2.06e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.14

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.28e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.28e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.80 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.80

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

136 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

60.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.22e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.45 (1)

- - - -

days

Bioconcentration Factor

-

3.36 (3)

-

1.70

-

1.55 to 6.84

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

60.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

60.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.22e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.45 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.36 (3)

1.70

1.55 to 6.84

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.70

Not Available

Available

TEST

6.84

TEST Report

Not Available

OPERA

1.55

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Furanmethanol, 5-(2-amino-6-fluoro-9H-purin-9-yl)tetrahydro-, (2S,5R)-
[(2S,5R)-5-(2-Amino-6-fluoro-9H-purin-9-yl)oxolan-2-yl]methanol
132194-21-9 Active CAS-RN
2-Amino-6-fluoro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine
2-Amino-6-fluoro-ddP
2-NH2-6F-ddP
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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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