C301-8768 Screening compound: 1-(3-chlorophenyl)-3-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}urea

C301-8768 Screening compound: 1-(3-chlorophenyl)-3-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}urea
C301-8768 Screening compound: 1-(3-chlorophenyl)-3-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-8768
1-(3-chlorophenyl)-3-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}urea

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

C301-8768

Molecular Formula

C21H19ClN6O3S (C21 H19 ClN6 O3 S)

Compound Name

1-(3-chlorophenyl)-3-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}urea

IUPAC name

1-(3-chlorophenyl)-3-{2-[(137-trimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}urea

SMILES

Cn1c(Sc(cccc2)c2NC(Nc2cccc(Cl)c2)=O)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C21H19ClN6O3S/c1-26-16-17(27(2)21(31)28(3)18(16)29)25-20(26)32-15-10-5-4-9-14(15)24-19(30)23-13-8-6-7-12(22)11-13/h4-11H,1-3H3,(H2,23,24,30)

InChI Key

XXWZMLHUVDFDNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14745649

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.94

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.648

Distribution Coefficient, logD

4.648

Water Solubility, LogSw

-4.75

Polar Surface Area

75.701

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

1.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

C301-8768 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C301-8768 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-8768?
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What is the minimum amount of C301-8768 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-8768
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-8768
  • 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 C301-8768 available by request