D058-0052 Screening compound: 2-({6-amino-9-[2-(2-methylphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)propanoic acid

D058-0052 Screening compound: 2-({6-amino-9-[2-(2-methylphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)propanoic acid
D058-0052 Screening compound: 2-({6-amino-9-[2-(2-methylphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D058-0052
2-({6-amino-9-[2-(2-methylphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)propanoic acid

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

D058-0052

Molecular Formula

C17H19N5O3S (C17 H19 N5 O3 S)

Compound Name

2-({6-amino-9-[2-(2-methylphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)propanoic acid

IUPAC name

2-({6-amino-9-[2-(2-methylphenoxy)ethyl]-9H-purin-8-yl}sulfanyl)propanoic acid

SMILES

CC(C(O)=O)Sc(n1CCOc2c(C)cccc2)nc2c1ncnc2N

InChI

InChI=1S/C17H19N5O3S/c1-10-5-3-4-6-12(10)25-8-7-22-15-13(14(18)19-9-20-15)21-17(22)26-11(2)16(23)24/h3-6,9,11H,7-8H2,1-2H3,(H,23,24)(H2,18,19,20)/t11-/m0/s1

InChI Key

YINQAJKAHKBVMY-NSHDSACASA-N

MDL Number (MFCD)

MFCD04337884

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.566

Distribution Coefficient, logD

-0.640

Water Solubility, LogSw

-2.57

Polar Surface Area

88.776

Acid Dissociation Constant (pKa)

4.19

Base Dissociation Constant (pKb)

4.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

D058-0052 in Drug Discovery

Included in Screening Libraries

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

Nucleoside Mimetics Library (2197 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

STING Agonist Library (5895 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Immune system
Structure:
  • Mimetics
Targets:
  • Kinases
  • Others

References: we are preparing a list of scientific research reports with D058-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D058-0052?
Check Price and Availability of D058-0052, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D058-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D058-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D058-0052
  • 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 D058-0052 available by request