CAS 149981-23-7|1-ALLYL-3,7-DIMETHYL-8-PHENYLXANTHINE|3,7-dimethyl-8-phenyl-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione|3,7-dimethyl-8-phenyl-1-(prop-2-en-1-yl)purine-2,6-dione|1-Allyl...

General Information

Structure

Molecular Formula

C₁₆H₁₆N₄O₂

Molecular Mass

296.32384

Exact Mass

296.12732577

Charge

InChI

InChI=1S/C16H16N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3

InChIKey

DKISSNPEWQAXRA-UHFFFAOYSA-N

Canonic Smiles

C=CCn1c(=O)n(C)c2c(c1=O)n(C)c(n2)c1ccccc1

Isomeric Smiles

Cn1c(=O)n(CC=C)c(=O)c2c1nc(n2C)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.2103744

LogD (pH = 7.4)

2.2103746

Log P

2.2103746

Molar Refractivity

94.0955

Polarizability

31.450844

Polar Surface Area

58.44

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3,7-dimethyl-8-phenyl-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Synonyms

1-ALLYL-3,7-DIMETHYL-8-PHENYLXANTHINE1-Allyl-3,7-dimethyl-8-phenylxanthine3,7-Dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)-1H-purine-2,6-dione

IUPAC Traditional name

3,7-dimethyl-8-phenyl-1-(prop-2-en-1-yl)purine-2,6-dione

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Condition

Room Temperature (15-30°C)

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

Product Information

Certificate of Analysis

Download link

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

A144

Biochem/physiol Actions
A1 adenosine receptor antagonist.

MP Biomedicals

02193577

An A₁ Adenosine receptor antagonist.

TRC

A552500

A1 adenosine receptor antagonist.

Molecule Details

References

PubChem Literature

From Data Sources

• Jacobson, et al., J. Med. Chem. , 38(18) : 2639, (1993).

• Kim, S., et al.: J. Med. Chem., 45, 2131 (1993)

• Jacobson, K., et al.: J. Med. Chem., 36, 2639 (1993)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC name

3,7-dimethyl-8-phenyl-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Synonyms

1-ALLYL-3,7-DIMETHYL-8-PHENYLXANTHINE1-Allyl-3,7-dimethyl-8-phenylxanthine3,7-Dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)-1H-purine-2,6-dione

IUPAC Traditional name

3,7-dimethyl-8-phenyl-1-(prop-2-en-1-yl)purine-2,6-dione

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Properties

Safety Information

Storage Condition

Room Temperature (15-30°C)

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

Product Information

Certificate of Analysis

Download link

Molecule Details

Sigma Aldrich

A144

Biochem/physiol Actions
A1 adenosine receptor antagonist.

MP Biomedicals

02193577

An A₁ Adenosine receptor antagonist.

TRC

A552500

A1 adenosine receptor antagonist.

References

PubChem Literature

From Data Sources

• Jacobson, et al., J. Med. Chem. , 38(18) : 2639, (1993).

• Kim, S., et al.: J. Med. Chem., 45, 2131 (1993)

• Jacobson, K., et al.: J. Med. Chem., 36, 2639 (1993)

Bioactivity

PubChem BioAssay

Molecule

ID:105627