8012-9828 Screening compound: 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperidino)-3,7-dihydro-1H-purine-2,6-dione

8012-9828 Screening compound: 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperidino)-3,7-dihydro-1H-purine-2,6-dione
8012-9828 Screening compound: 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperidino)-3,7-dihydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9828
7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperidino)-3,7-dihydro-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

8012-9828

Molecular Formula

C25H35N5O3 (C25 H35 N5 O3)

Compound Name

7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperidino)-3,7-dihydro-1H-purine-2,6-dione

IUPAC name

7-[2-(adamantan-1-yl)-2-oxoethyl]-13-dimethyl-8-(4-methylpiperidin-1-yl)-2367-tetrahydro-1H-purine-26-dione

SMILES

CC(CC1)CCN1c1nc(N(C)C(N(C)C2=O)=O)c2n1CC(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C25H35N5O3/c1-15-4-6-29(7-5-15)23-26-21-20(22(32)28(3)24(33)27(21)2)30(23)14-19(31)25-11-16-8-17(12-25)10-18(9-16)13-25/h15-18H,4-14H2,1-3H3

InChI Key

GIMSKEPEVJNWRK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03297246

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.123

Distribution Coefficient, logD

5.123

Water Solubility, LogSw

-5.05

Polar Surface Area

58.978

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

3.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

76.00

8012-9828 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8012-9828 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9828?
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What is the minimum amount of 8012-9828 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9828
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9828
  • 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 8012-9828 available by request