D226-0139 Screening compound: 3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid

D226-0139 Screening compound: 3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
D226-0139 Screening compound: 3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D226-0139
3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-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

D226-0139

Molecular Formula

C13H16N4O4S (C13 H16 N4 O4 S)

Compound Name

3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid

IUPAC name

3-{[13-dimethyl-26-dioxo-7-(prop-2-en-1-yl)-2367-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid

SMILES

CN(c1c(C(N2C)=O)n(CC=C)c(SCCC(O)=O)n1)C2=O

InChI

InChI=1S/C13H16N4O4S/c1-4-6-17-9-10(14-12(17)22-7-5-8(18)19)15(2)13(21)16(3)11(9)20/h4H,1,5-7H2,2-3H3,(H,18,19)

InChI Key

QYEJYFSOLCLUED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02227444

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.240

Distribution Coefficient, logD

-1.456

Water Solubility, LogSw

-1.65

Polar Surface Area

71.920

Acid Dissociation Constant (pKa)

4.71

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

D226-0139 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Nucleoside Mimetics Library (2197 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D226-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D226-0139?
Check Price and Availability of D226-0139, 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 D226-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D226-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D226-0139
  • 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 D226-0139 available by request