8016-8873 Screening compound: ethyl 5-{[(2-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetyl)amino]methyl}-2-furoate

8016-8873 Screening compound: ethyl 5-{[(2-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetyl)amino]methyl}-2-furoate
8016-8873 Screening compound: ethyl 5-{[(2-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetyl)amino]methyl}-2-furoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8873
ethyl 5-{[(2-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetyl)amino]methyl}-2-furoate

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

8016-8873

Molecular Formula

C24H24ClN5O6S (C24 H24 ClN5 O6 S)

Compound Name

ethyl 5-{[(2-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetyl)amino]methyl}-2-furoate

IUPAC name

ethyl 5-{[2-({7-[(2-chlorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]methyl}furan-2-carboxylate

SMILES

CCOC(c1ccc(CNC(CSc2nc(N(C)C(N(C)C3=O)=O)c3n2Cc(cccc2)c2Cl)=O)o1)=O

InChI

InChI=1S/C24H24ClN5O6S/c1-4-35-22(33)17-10-9-15(36-17)11-26-18(31)13-37-23-27-20-19(21(32)29(3)24(34)28(20)2)30(23)12-14-7-5-6-8-16(14)25/h5-10H,4,11-13H2,1-3H3,(H,26,31)

InChI Key

GPHZSDGBLLAPBH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.272

Distribution Coefficient, logD

4.272

Water Solubility, LogSw

-4.28

Polar Surface Area

96.081

Acid Dissociation Constant (pKa)

13.13

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.17

8016-8873 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-8873 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8873?
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What is the minimum amount of 8016-8873 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8873
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8873
  • 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 8016-8873 available by request