4550-0105 Screening compound: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

4550-0105 Screening compound: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
4550-0105 Screening compound: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4550-0105
8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)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

4550-0105

Molecular Formula

C21H28N6O3 (C21 H28 N6 O3)

Compound Name

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

IUPAC name

8-[4-(2-hydroxyethyl)piperazin-1-yl]-13-dimethyl-7-[(4-methylphenyl)methyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

Cc1ccc(Cn2c(N3CCN(CCO)CC3)nc(N(C)C(N3C)=O)c2C3=O)cc1

InChI

InChI=1S/C21H28N6O3/c1-15-4-6-16(7-5-15)14-27-17-18(23(2)21(30)24(3)19(17)29)22-20(27)26-10-8-25(9-11-26)12-13-28/h4-7,28H,8-14H2,1-3H3

InChI Key

FQMTUKCBDXRCSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03044045

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.322

Distribution Coefficient, logD

1.446

Water Solubility, LogSw

-2.41

Polar Surface Area

66.143

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

8.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

4550-0105 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Nucleoside Mimetics Library (2197 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4550-0105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4550-0105?
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What is the minimum amount of 4550-0105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4550-0105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4550-0105
  • 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 4550-0105 available by request