5339-0359 Screening compound: 8-(2H-1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5339-0359 Screening compound: 8-(2H-1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5339-0359 Screening compound: 8-(2H-1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5339-0359
8-(2H-1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-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

5339-0359

Molecular Formula

C21H17BrN4O5 (C21 H17 BrN4 O5)

Compound Name

8-(2H-1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-(2H-13-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cc3)ccc3Br)c(Oc(cc3)cc4c3OCO4)n1)C2=O

InChI

InChI=1S/C21H17BrN4O5/c1-24-18-17(19(27)25(2)21(24)28)26(10-12-3-5-13(22)6-4-12)20(23-18)31-14-7-8-15-16(9-14)30-11-29-15/h3-9H,10-11H2,1-2H3

InChI Key

YYFNAUMKSAMZPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02235594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.29

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.518

Distribution Coefficient, logD

4.518

Water Solubility, LogSw

-4.50

Polar Surface Area

66.868

Acid Dissociation Constant (pKa)

21.80

Base Dissociation Constant (pKb)

1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5339-0359 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 5339-0359 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 5339-0359 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5339-0359
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5339-0359
  • 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 5339-0359 available by request