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5'-Adenylic acid, 2',3'-dideoxy-, bis(2-((2,2-dimethyl-1-oxopropyl)thio)ethyl) ester
165458-71-9 | DTXSID50167955

Searched by CAS-RN: Found 1 result for '165458-71-9'.

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Intrinsic Properties

Molecular Formula: C24H38N5O7PS2

Average Mass: 603.69 g/mol

Monoisotopic Mass: 603.195028 g/mol

Structural Identifiers

IUPAC Name: S,S'-[({[(2S,5R)-5-(6-Amino-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphoryl)bis(oxyethane-2,1-diyl)] bis(2,2-dimethylpropanethioate)

SMILES: CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1N=CN=C2N

InChI String: InChI=1S/C24H38N5O7PS2/c1-23(2,3)21(30)38-11-9-33-37(32,34-10-12-39-22(31)24(4,5)6)35-13-16-7-8-17(36-16)29-15-28-18-19(25)26-14-27-20(18)29/h14-17H,7-13H2,1-6H3,(H2,25,26,27)/t16-,17+/m0/s1

InChIKey: LXYNKMTUKHOPPK-DLBZAZTESA-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/DTXSID50167955 (accessed May 25, 2018), 5'-Adenylic acid, 2',3'-dideoxy-, bis(2-((2,2-dimethyl-1-oxopropyl)thio)ethyl) ester

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

-

2.57 (5)

-

2.14

-

1.87 to 3.46

-

Water Solubility

-

8.53e-05 (3)

-

6.32e-06

-

5.75e-07 to 2.49e-04

mol/L

Density

-

1.50 (2)

-

1.50

-

1.41 to 1.59

g/cm^3

Flash Point

-

398 (1)

- - - -

°C

Melting Point

-

144 (4)

-

158

-

90.3 to 169

°C

Boiling Point

-

472 (4)

-

424

-

304 to 735

°C

Surface Tension

-

55.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.25e-11 (3)

-

9.24e-13

-

0.0 to 1.87e-10

mmHg

LogKoa: Octanol-Air

-

11.4 (1)

- - - - -

Henry's Law

-

1.68e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

151 (1)

- - - -

cm^3

Molar Volume

-

427 (1)

- - - -

cm^3

Polarizability

-

59.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.57 (5)

2.14

1.87 to 3.46

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.87

Not Available

Not Available

NICEATM

2.14

Not Available

Available

ACD/Labs Consensus

3.46

Not Available

Not Available

ACD/Labs

3.25

Not Available

Not Available

OPERA

2.12

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.53e-05 (3)

6.32e-06

5.75e-07 to 2.49e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.32e-06 mol/L

Not Available

Not Available

NICEATM

5.75e-07 mol/L

Not Available

Available

OPERA

2.49e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.50 (2)

1.50

1.41 to 1.59

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41 g/cm^3

Not Available

Not Available

TEST

1.59 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

398 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

398 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

144 (4)

158

90.3 to 169

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

90.3 °C

Not Available

Not Available

NICEATM

147 °C

Not Available

Available

TEST

168 °C

TEST Report

Not Available

OPERA

169 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

472 (4)

424

304 to 735

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

480 °C

Not Available

Not Available

NICEATM

304 °C

Not Available

Available

ACD/Labs

735 °C

Not Available

Not Available

OPERA

368 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.25e-11 (3)

9.24e-13

0.0 to 1.87e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.24e-13 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

1.87e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.68e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

151 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

151 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

427 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

427 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

59.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

32600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.62 (1)

- - - -

days

Bioconcentration Factor

-

7730 (2)

-

7730

-

3.96 to 15400

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

32600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

32600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.62 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7730 (2)

7730

3.96 to 15400

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

15400

Not Available

Available

OPERA

3.96

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5'-Adenylic acid, 2',3'-dideoxy-, bis(2-((2,2-dimethyl-1-oxopropyl)thio)ethyl) ester
S,S'-[({[(2S,5R)-5-(6-Amino-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphoryl)bis(oxyethane-2,1-diyl)] bis(2,2-dimethylpropanethioate)
Propanethioic acid, 2,2-dimethyl-, S-[2-[[[[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-2-furanyl]methoxy][2-[(2,2-dimethyl-1-oxopropyl)thio]ethoxy]phosphinyl]oxy]ethyl] ester
165458-71-9 Active CAS-RN
Bis(tBuSATE)ddAMP
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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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