ethyl 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite|O,O-diethyl O-(1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl) phosphothioate|ethyl 1,3,4-trimethylpyrazolo[3,4-...

General Information

Structure

Molecular Formula

C₁₃H₂₀N₃O₃PS

Molecular Mass

329.354961

Exact Mass

329.09629915

Charge

InChI

InChI=1S/C13H20N3O3PS/c1-6-17-20(21,18-7-2)19-11-8-9(3)12-10(4)15-16(5)13(12)14-11/h8H,6-7H2,1-5H3

InChIKey

OBZDSDZDUHLODP-UHFFFAOYSA-N

Canonic Smiles

CCOP(=S)(Oc1cc(C)c2c(n1)n(C)nc2C)OCC

Isomeric Smiles

n1(c2c(c(cc(n2)OP(=S)(OCC)OCC)C)c(n1)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.2107565

LogD (pH = 7.4)

3.210996

Log P

3.210999

Molar Refractivity

98.3375

Polarizability

34.49551

Polar Surface Area

58.4

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

ethyl 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite

Synonyms

O,O-diethyl O-(1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl) phosphothioate

IUPAC Traditional name

ethyl 1,3,4-trimethylpyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite

Names and Identifiers

Registration numbers

MDL Number

MFCD00122936

PubChem CID

600970

PubChem SID

162069464

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:82345