5339-0483 Screening compound: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(2-phenylethyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5339-0483 Screening compound: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(2-phenylethyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5339-0483 Screening compound: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(2-phenylethyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5339-0483
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(2-phenylethyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5339-0483

Molecular Formula

C22H22BrN5O2 (C22 H22 BrN5 O2)

Compound Name

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(2-phenylethyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(3-bromophenyl)methyl]-13-dimethyl-8-[(2-phenylethyl)amino]-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc3cccc(Br)c3)c(NCCc3ccccc3)n1)C2=O

InChI

InChI=1S/C22H22BrN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-9-6-10-17(23)13-16)21(25-19)24-12-11-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)

InChI Key

GCABVBUOAZXUSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04217410

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.446

Distribution Coefficient, logD

4.446

Water Solubility, LogSw

-4.38

Polar Surface Area

54.688

Acid Dissociation Constant (pKa)

19.37

Base Dissociation Constant (pKb)

3.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

5339-0483 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5339-0483 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5339-0483?
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What is the minimum amount of 5339-0483 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5339-0483
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5339-0483
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5339-0483 available by request