4100-3804 Screening compound: ethyl 2-{2-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]-1,3-thiazol-4-yl}acetate

4100-3804 Screening compound: ethyl 2-{2-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]-1,3-thiazol-4-yl}acetate
4100-3804 Screening compound: ethyl 2-{2-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]-1,3-thiazol-4-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3804
ethyl 2-{2-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]-1,3-thiazol-4-yl}acetate

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

4100-3804

Molecular Formula

C16H18N6O5S (C16 H18 N6 O5 S)

Compound Name

ethyl 2-{2-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]-1,3-thiazol-4-yl}acetate

IUPAC name

ethyl 2-{2-[2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)acetamido]-13-thiazol-4-yl}acetate

SMILES

CCOC(Cc1csc(NC(Cn2c(C(N(C)C(N3C)=O)=O)c3nc2)=O)n1)=O

InChI

InChI=1S/C16H18N6O5S/c1-4-27-11(24)5-9-7-28-15(18-9)19-10(23)6-22-8-17-13-12(22)14(25)21(3)16(26)20(13)2/h7-8H,4-6H2,1-3H3,(H,18,19,23)

InChI Key

JSUGIZCMJTUFBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02862330

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.812

Distribution Coefficient, logD

0.808

Water Solubility, LogSw

-2.17

Polar Surface Area

96.810

Acid Dissociation Constant (pKa)

9.53

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

4100-3804 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4100-3804 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3804?
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What is the minimum amount of 4100-3804 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3804
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3804
  • 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 4100-3804 available by request