8012-5017 Screening compound: 7-[2-(adamantan-1-yl)-2-oxoethyl]-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8012-5017 Screening compound: 7-[2-(adamantan-1-yl)-2-oxoethyl]-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8012-5017 Screening compound: 7-[2-(adamantan-1-yl)-2-oxoethyl]-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5017
7-[2-(adamantan-1-yl)-2-oxoethyl]-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-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

8012-5017

Molecular Formula

C23H31N5O4 (C23 H31 N5 O4)

Compound Name

7-[2-(adamantan-1-yl)-2-oxoethyl]-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

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

SMILES

CN(c1c(C(N2C)=O)n(CC(C3(CC(C4)C5)CC5CC4C3)=O)c(N3CCOCC3)n1)C2=O

InChI

InChI=1S/C23H31N5O4/c1-25-19-18(20(30)26(2)22(25)31)28(21(24-19)27-3-5-32-6-4-27)13-17(29)23-10-14-7-15(11-23)9-16(8-14)12-23/h14-16H,3-13H2,1-2H3

InChI Key

BEYFYVKTSHNZIL-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.634

Distribution Coefficient, logD

3.634

Water Solubility, LogSw

-3.73

Polar Surface Area

66.886

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

3.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

73.90

8012-5017 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 8012-5017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5017?
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What is the minimum amount of 8012-5017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5017
  • 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 8012-5017 available by request