8013-9373 Screening compound: {[1-(2-chlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}methyl cyanide

8013-9373 Screening compound: {[1-(2-chlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}methyl cyanide
8013-9373 Screening compound: {[1-(2-chlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}methyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9373
{[1-(2-chlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}methyl cyanide

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

8013-9373

Molecular Formula

C16H14ClN5O2S (C16 H14 ClN5 O2 S)

Compound Name

{[1-(2-chlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}methyl cyanide

IUPAC name

2-({1-[(2-chlorophenyl)methyl]-37-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetonitrile

SMILES

Cn1c(SCC#N)nc(N(C)C(N2Cc(cccc3)c3Cl)=O)c1C2=O

InChI

InChI=1S/C16H14ClN5O2S/c1-20-12-13(19-15(20)25-8-7-18)21(2)16(24)22(14(12)23)9-10-5-3-4-6-11(10)17/h3-6H,8-9H2,1-2H3

InChI Key

ABTDSCUMKMSCNE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03080108

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.84

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.477

Distribution Coefficient, logD

2.477

Water Solubility, LogSw

-2.93

Polar Surface Area

61.822

Acid Dissociation Constant (pKa)

20.06

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with 8013-9373 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9373?
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What is the minimum amount of 8013-9373 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9373
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9373
  • 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 8013-9373 available by request