G856-8476 Screening compound: 1,3,9-trimethyl-8-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-2,3,6,9-tetrahydro-1H-purine-2,6-dione

G856-8476 Screening compound: 1,3,9-trimethyl-8-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-2,3,6,9-tetrahydro-1H-purine-2,6-dione
G856-8476 Screening compound: 1,3,9-trimethyl-8-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-2,3,6,9-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound G856-8476
1,3,9-trimethyl-8-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-2,3,6,9-tetrahydro-1H-purine-2,6-dione

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

G856-8476

Molecular Formula

C20H24N6O3S (C20 H24 N6 O3 S)

Compound Name

1,3,9-trimethyl-8-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-2,3,6,9-tetrahydro-1H-purine-2,6-dione

IUPAC name

139-trimethyl-8-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-2369-tetrahydro-1H-purine-26-dione

SMILES

Cn1c(SCC(N(CC2)CCN2c2ccccc2)=O)nc(C(N2C)=O)c1N(C)C2=O

InChI

InChI=1S/C20H24N6O3S/c1-22-17-16(18(28)24(3)20(29)23(17)2)21-19(22)30-13-15(27)26-11-9-25(10-12-26)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3

InChI Key

MSGVVXZJUGYDDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07193429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.981

Distribution Coefficient, logD

1.981

Water Solubility, LogSw

-2.28

Polar Surface Area

63.693

Acid Dissociation Constant (pKa)

20.34

Base Dissociation Constant (pKb)

5.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

G856-8476 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 G856-8476 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of G856-8476 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G856-8476
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G856-8476
  • 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 G856-8476 available by request