D226-0112 Screening compound: 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid

D226-0112 Screening compound: 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid
D226-0112 Screening compound: 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D226-0112
2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic 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

D226-0112

Molecular Formula

C16H16N4O4S (C16 H16 N4 O4 S)

Compound Name

2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid

IUPAC name

2-{[3-methyl-26-dioxo-7-(2-phenylethyl)-2367-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid

SMILES

CN(c1c(C(N2)=O)n(CCc3ccccc3)c(SCC(O)=O)n1)C2=O

InChI

InChI=1S/C16H16N4O4S/c1-19-13-12(14(23)18-15(19)24)20(16(17-13)25-9-11(21)22)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24)

InChI Key

CBEAHRIXZQTTPK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00612248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.685

Distribution Coefficient, logD

-1.759

Water Solubility, LogSw

-2.22

Polar Surface Area

80.562

Acid Dissociation Constant (pKa)

3.96

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D226-0112 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Nucleoside Mimetics Library (2197 compounds)

Targeted Diversity Library (40567 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
  • Immune system
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D226-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D226-0112?
Check Price and Availability of D226-0112, 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 D226-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D226-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D226-0112
  • 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 D226-0112 available by request