5339-0509 Screening compound: 1-[(3-bromophenyl)methyl]-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5339-0509 Screening compound: 1-[(3-bromophenyl)methyl]-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5339-0509 Screening compound: 1-[(3-bromophenyl)methyl]-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5339-0509
1-[(3-bromophenyl)methyl]-8-[(2-methoxyethyl)amino]-3,7-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

5339-0509

Molecular Formula

C17H20BrN5O3 (C17 H20 BrN5 O3)

Compound Name

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

IUPAC name

1-[(3-bromophenyl)methyl]-8-[(2-methoxyethyl)amino]-37-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

Cn1c(NCCOC)nc(N(C)C(N2Cc3cccc(Br)c3)=O)c1C2=O

InChI

InChI=1S/C17H20BrN5O3/c1-21-13-14(20-16(21)19-7-8-26-3)22(2)17(25)23(15(13)24)10-11-5-4-6-12(18)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,19,20)

InChI Key

NOBMOQFEUIFTAO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02229853

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.549

Distribution Coefficient, logD

2.548

Water Solubility, LogSw

-2.89

Polar Surface Area

64.346

Acid Dissociation Constant (pKa)

18.76

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

5339-0509 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 5339-0509 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5339-0509?
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What is the minimum amount of 5339-0509 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5339-0509
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5339-0509
  • 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 5339-0509 available by request