8-bromo-7-(3-chloropropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|8-bromo-7-(3-chloropropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|8-bromo-7-(3-chloropropyl)-1,3-dimethylp...

General Information

Structure

Molecular Formula

C₁₀H₁₂BrClN₄O₂

Molecular Mass

335.58488

Exact Mass

333.98321532

Charge

InChI

InChI=1S/C10H12BrClN4O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3-5H2,1-2H3

InChIKey

GVVOAVOHACRAIB-UHFFFAOYSA-N

Canonic Smiles

ClCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C

Isomeric Smiles

n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCCCl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.242871

LogD (pH = 7.4)

1.2428712

Log P

1.2428712

Molar Refractivity

71.6647

Polarizability

26.537144

Polar Surface Area

58.44

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

8-bromo-7-(3-chloropropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Synonyms

8-bromo-7-(3-chloropropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC Traditional name

8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione

Names and Identifiers

Registration numbers

MDL Number

MFCD00829240

PubChem CID

2775881

PubChem SID

162067293

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:80173