8010-4158 Screening compound: 8-chloro-1,3-dimethyl-7-[(pyridin-4-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8010-4158 Screening compound: 8-chloro-1,3-dimethyl-7-[(pyridin-4-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8010-4158 Screening compound: 8-chloro-1,3-dimethyl-7-[(pyridin-4-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-4158
8-chloro-1,3-dimethyl-7-[(pyridin-4-yl)methyl]-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

8010-4158

Molecular Formula

C13H12ClN5O2 (C13 H12 ClN5 O2)

Compound Name

8-chloro-1,3-dimethyl-7-[(pyridin-4-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-chloro-13-dimethyl-7-[(pyridin-4-yl)methyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc3ccncc3)c(Cl)n1)C2=O

InChI

InChI=1S/C13H12ClN5O2/c1-17-10-9(11(20)18(2)13(17)21)19(12(14)16-10)7-8-3-5-15-6-4-8/h3-6H,7H2,1-2H3

InChI Key

RVRRJTJSTZTEPK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01872388

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

305.72

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.338

Distribution Coefficient, logD

1.338

Water Solubility, LogSw

-2.27

Polar Surface Area

53.352

Acid Dissociation Constant (pKa)

22.96

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

8010-4158 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8010-4158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-4158?
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What is the minimum amount of 8010-4158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-4158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-4158
  • 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 8010-4158 available by request