CAS 15371-15-0|8-bromo-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione|8-bromo-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|8-bromo-3,7-dimethyl-1H-purine-2,6-dione|8-bromo-3,7-dimethyl-1H-purin...

General Information

Structure

Molecular Formula

C₇H₇BrN₄O₂

Molecular Mass

259.06008

Exact Mass

257.97523748

Charge

InChI

InChI=1S/C7H7BrN4O2/c1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13/h1-2H3,(H,10,13,14)

InChIKey

BFCGRDZSZWDOMD-UHFFFAOYSA-N

Canonic Smiles

Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C

Isomeric Smiles

c12nc(n(c1c(=O)[nH]c(=O)n2C)C)Br

Calculated Properties

JChem

Acid pKa

9.22734

H Acceptors

H Donor

LogD (pH = 5.5)

0.29466504

LogD (pH = 7.4)

0.28840363

Log P

0.29474545

Molar Refractivity

52.5593

Polarizability

19.224072

Polar Surface Area

67.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

8-bromo-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-bromo-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

IUPAC name

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

IUPAC Traditional name

8-bromo-3,7-dimethyl-1H-purine-2,6-dione

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119363