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7H-Pyrrolo(2,3-d)pyrimidine-5-carbonitrile, 4-amino-7-(2,4-dihydroxybutyl)-, (S)-
127945-91-9 | DTXSID80155749

Searched by CAS-RN: Found 1 result for '127945-91-9'.

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Intrinsic Properties

Molecular Formula: C11H13N5O2

Average Mass: 247.258 g/mol

Monoisotopic Mass: 247.106925 g/mol

Structural Identifiers

IUPAC Name: 4-Amino-7-[(2S)-2,4-dihydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

SMILES: NC1=NC=NC2=C1C(=CN2C[C@@H](O)CCO)C#N

InChI String: InChI=1S/C11H13N5O2/c12-3-7-4-16(5-8(18)1-2-17)11-9(7)10(13)14-6-15-11/h4,6,8,17-18H,1-2,5H2,(H2,13,14,15)/t8-/m0/s1

InChIKey: AIDCJUOFUUHEHX-QMMMGPOBSA-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/DTXSID80155749 (accessed July 16, 2018), 7H-Pyrrolo(2,3-d)pyrimidine-5-carbonitrile, 4-amino-7-(2,4-dihydroxybutyl)-, (S)-

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

-

-0.710 (5)

-

-0.727

-

-0.930 to -0.559

-

Water Solubility

-

1.06e-01 (4)

-

3.89e-02

-

8.32e-03 to 3.38e-01

mol/L

Density

-

1.64 (2)

-

1.64

-

1.54 to 1.75

g/cm^3

Flash Point

-

325 (2)

-

325

-

320 to 329

°C

Melting Point

-

211 (4)

-

211

-

199 to 225

°C

Boiling Point

-

432 (5)

-

427

-

310 to 620

°C

Surface Tension

-

71.8 (1)

- - - -

dyn/cm

Thermal Conductivity

-

203 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.41e-09 (4)

-

1.20e-09

-

3.10e-16 to 3.23e-09

mmHg

LogKoa: Octanol-Air

-

9.26 (1)

- - - - -

Henry's Law

-

2.80e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

63.7 (1)

- - - -

cm^3

Molar Volume

-

161 (1)

- - - -

cm^3

Polarizability

-

25.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.710 (5)

-0.727

-0.930 to -0.559

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.930

Not Available

Not Available

NICEATM

-0.601

Not Available

Available

ACD/Labs Consensus

-0.732

Not Available

Not Available

ACD/Labs

-0.727

Not Available

Not Available

OPERA

-0.559

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.06e-01 (4)

3.89e-02

8.32e-03 to 3.38e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.38e-01 mol/L

Not Available

Not Available

NICEATM

3.54e-02 mol/L

Not Available

Available

OPERA

4.24e-02 mol/L

OPERA Model Report

Available

TEST

8.32e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.64 (2)

1.64

1.54 to 1.75

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54 g/cm^3

Not Available

Not Available

TEST

1.75 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

325 (2)

325

320 to 329

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

329 °C

Not Available

Not Available

TEST

320 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

211 (4)

211

199 to 225

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

199 °C

Not Available

Not Available

NICEATM

225 °C

Not Available

Available

OPERA

211 °C

OPERA Model Report

Available

TEST

210 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

432 (5)

427

310 to 620

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

471 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

620 °C

Not Available

Not Available

OPERA

334 °C

OPERA Model Report

Available

TEST

427 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

71.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.8 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

203 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

203 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.41e-09 (4)

1.20e-09

3.10e-16 to 3.23e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.23e-09 mmHg

Not Available

Available

ACD/Labs

3.10e-16 mmHg

Not Available

Not Available

OPERA

4.13e-10 mmHg

OPERA Model Report

Available

TEST

1.99e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.80e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.80e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

63.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

161 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

161 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

57.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.36e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

37.8 (3)

-

1.50

-

7.78e-01 to 111

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

57.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

57.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.36e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-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

4.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

37.8 (3)

1.50

7.78e-01 to 111

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

111

Not Available

Available

TEST

7.78e-01

TEST Report

Not Available

OPERA

1.50

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
7H-Pyrrolo(2,3-d)pyrimidine-5-carbonitrile, 4-amino-7-(2,4-dihydroxybutyl)-, (S)-
4-Amino-7-[(2S)-2,4-dihydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-[(2S)-2,4-dihydroxybutyl]-
127945-91-9 Active CAS-RN
4-Amino-5-cyano-7-((S)-2,4-dihydroxybutyl)pyrrolo(2,3-d)pyrimidine
7-CN-9-(2,4-diOHBu)-7-deazaA
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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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