5339-0453 Screening compound: 7-[(2-chlorophenyl)methyl]-8-[(3-hydroxypropyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5339-0453 Screening compound: 7-[(2-chlorophenyl)methyl]-8-[(3-hydroxypropyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5339-0453 Screening compound: 7-[(2-chlorophenyl)methyl]-8-[(3-hydroxypropyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5339-0453
7-[(2-chlorophenyl)methyl]-8-[(3-hydroxypropyl)amino]-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

5339-0453

Molecular Formula

C17H20ClN5O3 (C17 H20 ClN5 O3)

Compound Name

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

IUPAC name

7-[(2-chlorophenyl)methyl]-8-[(3-hydroxypropyl)amino]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cccc3)c3Cl)c(NCCCO)n1)C2=O

InChI

InChI=1S/C17H20ClN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-8-5-9-24)10-11-6-3-4-7-12(11)18/h3-4,6-7,24H,5,8-10H2,1-2H3,(H,19,20)

InChI Key

PGFIJXMPFJEYIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01554015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.83

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.195

Distribution Coefficient, logD

2.195

Water Solubility, LogSw

-2.81

Polar Surface Area

71.615

Acid Dissociation Constant (pKa)

15.69

Base Dissociation Constant (pKb)

3.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

5339-0453 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Nucleoside Mimetics Library (2197 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Mechanism of action:
  • Epigenetic
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5339-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5339-0453?
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What is the minimum amount of 5339-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5339-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5339-0453
  • 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 5339-0453 available by request