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Acyclovir triphosphate
66341-18-2 | DTXSID30216551

Searched by CAS-RN: Found 1 result for '66341-18-2'.

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Intrinsic Properties

Molecular Formula: C8H14N5O12P3

Average Mass: 465.144 g/mol

Monoisotopic Mass: 464.985182 g/mol

Structural Identifiers

IUPAC Name: Not Found

SMILES: NC1=NC(=O)C2=C(N1)N(COCCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=N2

InChI String: InChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14)

InChIKey: AYWLSIKEOSXJLA-UHFFFAOYSA-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/DTXSID30216551 (accessed July 16, 2018), Acyclovir triphosphate

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

-

-3.43 (5)

-

-4.43

-

-5.08 to -1.20

-

Water Solubility

-

3.73e-01 (2)

-

3.73e-01

-

9.95e-04 to 7.44e-01

mol/L

Density

-

2.43 (1)

- - - -

g/cm^3

Flash Point

-

487 (1)

- - - -

°C

Melting Point

-

184 (3)

-

179

-

90.3 to 281

°C

Boiling Point

-

502 (4)

-

409

-

308 to 881

°C

Surface Tension

-

171 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.75e-10 (3)

-

9.44e-17

-

0.0 to 1.43e-09

mmHg

LogKoa: Octanol-Air

-

9.54 (1)

- - - - -

Henry's Law

-

2.08e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.81 (1)

- - - - -

Molar Refractivity

-

82.3 (1)

- - - -

cm^3

Molar Volume

-

192 (1)

- - - -

cm^3

Polarizability

-

32.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-3.43 (5)

-4.43

-5.08 to -1.20

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-4.43

Not Available

Not Available

NICEATM

-1.20

Not Available

Available

ACD/Labs Consensus

-5.08

Not Available

Not Available

ACD/Labs

-4.73

Not Available

Not Available

OPERA

-1.71

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.73e-01 (2)

3.73e-01

9.95e-04 to 7.44e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.95e-04 mol/L

Not Available

Available

OPERA

7.44e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.43 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

487 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

487 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

184 (3)

179

90.3 to 281

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

90.3 °C

Not Available

Not Available

NICEATM

281 °C

Not Available

Available

OPERA

179 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

502 (4)

409

308 to 881

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

480 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

ACD/Labs

881 °C

Not Available

Not Available

OPERA

338 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

171 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

171 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.75e-10 (3)

9.44e-17

0.0 to 1.43e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.44e-17 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

1.43e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.54

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.08e-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

82.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

192 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

192 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

47.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.77e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.29 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.34e-01 (1)

- - - -

days

Bioconcentration Factor

-

86.6 (2)

-

86.6

-

2.60 to 171

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

47.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

47.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.77e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.77e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.34e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.34e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

86.6 (2)

86.6

2.60 to 171

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

171

Not Available

Available

OPERA

2.60

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acyclovir triphosphate
Triphosphoric acid, mono[2-[(2-amino-3,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl] ester
66341-18-2 Active CAS-RN
9-(2-Hydroxyethoxymethyl)guanine triphosphate
Aciclvir-triphosphate
AcycloGTP
Acycloguanosine triphosphate
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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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