D090-0136 Screening compound: 3-benzyl-7-[2-(diethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D090-0136 Screening compound: 3-benzyl-7-[2-(diethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D090-0136 Screening compound: 3-benzyl-7-[2-(diethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D090-0136
3-benzyl-7-[2-(diethylamino)ethyl]-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

D090-0136

Molecular Formula

C18H23N5O2 (C18 H23 N5 O2)

Compound Name

3-benzyl-7-[2-(diethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

3-benzyl-7-[2-(diethylamino)ethyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

CCN(CC)CCn1c(C(NC(N2Cc3ccccc3)=O)=O)c2nc1

InChI

InChI=1S/C18H23N5O2/c1-3-21(4-2)10-11-22-13-19-16-15(22)17(24)20-18(25)23(16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,24,25)

InChI Key

KWNVJQWGGAWZAY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02925582

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

341.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.979

Distribution Coefficient, logD

1.278

Water Solubility, LogSw

-2.43

Polar Surface Area

55.498

Acid Dissociation Constant (pKa)

11.08

Base Dissociation Constant (pKb)

8.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

D090-0136 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 D090-0136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D090-0136?
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What is the minimum amount of D090-0136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D090-0136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D090-0136
  • 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 D090-0136 available by request