CAS 23771-52-0|4-Amino-6-mercapto-1H-pyrazolo[3,4-d]pyrimidine|4-Amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione|4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol|4-amino-1H-pyrazolo[3,4-d]pyrimi...

General Information

Structure

Molecular Formula

C₅H₅N₅S

Molecular Mass

167.1917

Exact Mass

167.02656619

Charge

InChI

InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)

InChIKey

YJMNLDSYAAJOPX-UHFFFAOYSA-N

Canonic Smiles

Sc1nc(N)c2c(n1)[nH]nc2

Isomeric Smiles

n1cc2c(nc(nc2N)S)[nH]1

Calculated Properties

JChem

Acid pKa

8.792606

H Acceptors

H Donor

LogD (pH = 5.5)

0.2775539

LogD (pH = 7.4)

0.26092792

Log P

0.27778417

Molar Refractivity

45.6597

Polarizability

16.4269

Polar Surface Area

80.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Amino-6-mercapto-1H-pyrazolo[3,4-d]pyrimidine4-Amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione4-Amino-1H-Pyrazolo[3,4-d]pyrimidine-6-thiol4-氨基-6-巯基-1H-吡唑[3,4-d]嘧啶4-Amino-6-mercaptopyrazolo[3,4-d]pyrimidine4-Amino-1,5-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thioneNSC 7790

IUPAC Traditional name

4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol

IUPAC name

4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol

Names and Identifiers

Registration numbers

Beilstein Number

MDL Number

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Storage Condition

-20°C Freezer

MSDS Link

Download link

TSCA Listed

否

Product Information

Download link

94%

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

TRC

A611900

Pyrazolo[3,4-d]pyrimidines have a close structural resemblance to the substrates for the enzyme xanthine oxidase, hypoxanthine (6-hydroxypurine) and xanthine (2,6-dihydroxypurine). These compounds are capable of binding to the enzyme and strongly inhibit

Molecule Details

References

PubChem Literature

From Data Sources

• Escribano, J., et al.: Biochem. J., 254, 829 (1988_,,,,,13) Van Hoorn, D; Eur J Pharmacol 2002, 451, 111,,14) Tamta, H; J Enzyme Inhibition Med Chem 2005, 20, 317

• Massey, V., et al.: J. Biol. Chem., 245, 2837 (1970)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

IUPAC Traditional name

4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol

IUPAC name

4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol

Registration numbers

Beilstein Number

MDL Number

CAS Number

EC Number

PubChem SID

PubChem CID

Molecule Details

A611900

References

PubChem Literature

From Data Sources

• Escribano, J., et al.: Biochem. J., 254, 829 (1988_,,,,,13) Van Hoorn, D; Eur J Pharmacol 2002, 451, 111,,14) Tamta, H; J Enzyme Inhibition Med Chem 2005, 20, 317

• Massey, V., et al.: J. Biol. Chem., 245, 2837 (1970)

Bioactivity

PubChem BioAssay

Properties

Safety Information

Storage Warning

Irritant

Storage Condition

-20°C Freezer

MSDS Link

Download link

TSCA Listed

否

Product Information

Download link

94%

Molecule

ID:75753