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Vephylline - malate (1:1)
72061-62-2 | DTXSID90222395

Searched by CAS-RN: Found 1 result for '72061-62-2'.

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Intrinsic Properties

Molecular Formula: C17H27N5O10

Average Mass: 461.428 g/mol

Monoisotopic Mass: 461.175792 g/mol

Structural Identifiers

IUPAC Name: (2R,3R)-2,3-Dihydroxybutanedioic acid--7-{2-[bis(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)

SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1C2=C(N(CCN(CCO)CCO)C=N2)C(=O)N(C)C1=O

InChI String: InChI=1S/C13H21N5O4.C4H6O6/c1-15-11-10(12(21)16(2)13(15)22)18(9-14-11)4-3-17(5-7-19)6-8-20;5-1(3(7)8)2(6)4(9)10/h9,19-20H,3-8H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

InChIKey: JYMDAVPCRQCKBG-LREBCSMRSA-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/DTXSID90222395 (accessed June 19, 2018), Vephylline - malate (1:1)

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

-

-0.778 (4)

-

-0.735

-

-0.936 to -0.704

-

Water Solubility

-

4.69e-01 (3)

-

3.72e-01

-

2.36e-01 to 7.98e-01

mol/L

Density

-

1.41 (2)

-

1.41

-

1.41

g/cm^3

Flash Point

-

307 (2)

-

307

-

299 to 315

°C

Melting Point

-

129 (3)

-

130

-

125 to 132

°C

Boiling Point

-

422 (4)

-

393

-

304 to 597

°C

Surface Tension

-

59.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.02e-09 (4)

-

8.06e-11

-

4.39e-15 to 3.92e-09

mmHg

LogKoa: Octanol-Air

-

9.51 (1)

- - - - -

Henry's Law

-

1.35e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

79.3 (1)

- - - -

cm^3

Molar Volume

-

220 (1)

- - - -

cm^3

Polarizability

-

31.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.778 (4)

-0.735

-0.936 to -0.704

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.714

Not Available

Available

ACD/Labs Consensus

-0.704

Not Available

Not Available

ACD/Labs

-0.757

Not Available

Not Available

OPERA

-0.936

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.69e-01 (3)

3.72e-01

2.36e-01 to 7.98e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.72e-01 mol/L

Not Available

Available

OPERA

7.98e-01 mol/L

OPERA Model Report

Available

TEST

2.36e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.41

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41 g/cm^3

Not Available

Not Available

TEST

1.41 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

307 (2)

307

299 to 315

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

315 °C

Not Available

Not Available

TEST

299 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

129 (3)

130

125 to 132

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

132 °C

Not Available

Available

OPERA

130 °C

OPERA Model Report

Available

TEST

125 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

422 (4)

393

304 to 597

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

304 °C

Not Available

Available

ACD/Labs

597 °C

Not Available

Not Available

OPERA

341 °C

OPERA Model Report

Available

TEST

445 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.02e-09 (4)

8.06e-11

4.39e-15 to 3.92e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.00e-12 mmHg

Not Available

Available

ACD/Labs

4.39e-15 mmHg

Not Available

Not Available

OPERA

1.59e-10 mmHg

OPERA Model Report

Available

TEST

3.92e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.51

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.35e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.35e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

79.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

79.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

220 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

220 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

172 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.14 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.32e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.62 (3)

-

1.63

-

1.05 to 2.17

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

172 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

172 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.14 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.32e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.32e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.62 (3)

1.63

1.05 to 2.17

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.17

Not Available

Available

OPERA

1.63

OPERA Model Report

Available

TEST

1.05

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Vephylline - malate (1:1)
(2R,3R)-2,3-Dihydroxybutanedioic acid--7-{2-[bis(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1/1)
Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-, compd. with 7-[2-[bis(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)
72061-62-2 Active CAS-RN
Vephylline-malate
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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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