8012-2240 Screening compound: 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanenitrile

8012-2240 Screening compound: 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanenitrile
8012-2240 Screening compound: 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-2240
4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanenitrile

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

8012-2240

Molecular Formula

C11H13N5O2 (C11 H13 N5 O2)

Compound Name

4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanenitrile

IUPAC name

4-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)butanenitrile

SMILES

CN(c1c(C(N2C)=O)n(CCCC#N)cn1)C2=O

InChI

InChI=1S/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)6-4-3-5-12/h7H,3-4,6H2,1-2H3

InChI Key

DJAXYTCEYBZGKN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01694432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

247.26

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.893

Distribution Coefficient, logD

-0.893

Water Solubility, LogSw

-0.40

Polar Surface Area

60.702

Acid Dissociation Constant (pKa)

20.91

Base Dissociation Constant (pKb)

2.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

8012-2240 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

CNS MPO Library (28609 compounds)

Fragments Library (11262 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Fragments
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 8012-2240 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-2240?
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What is the minimum amount of 8012-2240 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-2240
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-2240
  • 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 8012-2240 available by request