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Loxoribine
121288-39-9 | DTXSID3046748

Searched by CAS-RN: Found 1 result for '121288-39-9'.

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Intrinsic Properties

Molecular Formula: C13H17N5O6

Average Mass: 339.308 g/mol

Monoisotopic Mass: 339.117883 g/mol

Structural Identifiers

IUPAC Name: 8-Oxo-7-prop-2-en-1-yl-7,8-dihydroguanosine

SMILES: NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

InChI String: InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1

InChIKey: VDCRFBBZFHHYGT-IOSLPCCCSA-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/DTXSID3046748 (accessed July 23, 2018), Loxoribine

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-1.79 (5)

-

-1.81

-

-2.12 to -1.34

-

Water Solubility

-

1.17 (4)

-

5.96e-02

-

2.70e-02 to 4.53

mol/L

Density

-

1.90 (2)

-

1.90

-

1.87 to 1.93

g/cm^3

Flash Point

-

274 (1)

- - - -

°C

Melting Point

227 (1)

241 (4)

-

248

227

169 to 301

°C

Boiling Point

592 (1)

437 (3)

-

322

592

298 to 689

°C

Surface Tension

-

92.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.43e-09 (3)

-

2.80e-11

-

3.84e-14 to 4.25e-09

mmHg

LogKoa: Octanol-Air

-

9.48 (1)

- - - - -

Henry's Law

-

1.51e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.81 (1)

- - - - -

Molar Refractivity

-

76.2 (1)

- - - -

cm^3

Molar Volume

-

176 (1)

- - - -

cm^3

Polarizability

-

30.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.79 (5)

-1.81

-2.12 to -1.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.66

Not Available

Not Available

NICEATM

-2.00

Not Available

Available

ACD/Labs Consensus

-2.12

Not Available

Not Available

ACD/Labs

-1.81

Not Available

Not Available

OPERA

-1.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.17 (4)

5.96e-02

2.70e-02 to 4.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.70e-02 mol/L

Not Available

Not Available

NICEATM

4.53 mol/L

Not Available

Available

TEST

3.47e-02 mol/L

TEST Report

Not Available

OPERA

8.45e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.90 (2)

1.90

1.87 to 1.93

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.93 g/cm^3

Not Available

Not Available

TEST

1.87 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

274 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

274 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

227 (1)

-

227

Predicted

241 (4)

248

169 to 301

Experimental

Source

Result

Biosynth

227 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

301 °C

Not Available

Not Available

NICEATM

169 °C

Not Available

Available

TEST

293 °C

TEST Report

Not Available

OPERA

203 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

592 (1)

-

592

Predicted

437 (3)

322

298 to 689

Experimental

Source

Result

Biosynth

592 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

689 °C

Not Available

Not Available

NICEATM

298 °C

Not Available

Available

OPERA

322 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

92.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.43e-09 (3)

2.80e-11

3.84e-14 to 4.25e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.84e-14 mmHg

Not Available

Available

TEST

2.80e-11 mmHg

TEST Report

Not Available

OPERA

4.25e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.48

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.51e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.81

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

76.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

176 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

176 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

41.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.49e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.43e-01 (1)

- - - -

days

Bioconcentration Factor

-

3900 (3)

-

1.89

-

3.58e-02 to 11700

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.49e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.49e-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

1.43e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.43e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3900 (3)

1.89

3.58e-02 to 11700

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

11700

Not Available

Available

TEST

3.58e-02

TEST Report

Not Available

OPERA

1.89

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Loxoribine
8-Oxo-7-prop-2-en-1-yl-7,8-dihydroguanosine
7,8-Dihydroguanosine, 8-oxo-7-(2-propen-1-yl)-
121288-39-9 Active CAS-RN
Loxoribina
Loxoribinum
UNII-9CAS0V66OI FDA Registry Number
7-Allyl-8-oxoguanosine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2944th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.76e-07

2.97e-05

Ages 12-19

2.84e-07

1.76e-05

Ages 20-65

2.12e-07

1.78e-05

Ages 65+

2.33e-07

1.90e-05

BMI > 30

1.65e-07

1.08e-05

BMI < 30

2.09e-07

2.00e-05

Repro. Age Females

2.04e-07

2.09e-05

Females

2.72e-07

2.12e-05

Males

1.95e-07

1.16e-05

Total

2.32e-07

1.61e-05

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Executive Summary

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