8018-5654 Screening compound: 4-({7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile

8018-5654 Screening compound: 4-({7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile
8018-5654 Screening compound: 4-({7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-5654
4-({7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)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

8018-5654

Molecular Formula

C18H17Cl2N5O2S (C18 H17 Cl2 N5 O2 S)

Compound Name

4-({7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile

IUPAC name

4-({7-[(34-dichlorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile

SMILES

CN(c1c(C(N2C)=O)n(Cc(cc3)cc(Cl)c3Cl)c(SCCCC#N)n1)C2=O

InChI

InChI=1S/C18H17Cl2N5O2S/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)28-8-4-3-7-21)10-11-5-6-12(19)13(20)9-11/h5-6,9H,3-4,8,10H2,1-2H3

InChI Key

PBELTZBBZQZIIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03235115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.768

Distribution Coefficient, logD

3.768

Water Solubility, LogSw

-4.12

Polar Surface Area

60.778

Acid Dissociation Constant (pKa)

21.29

Base Dissociation Constant (pKb)

1.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8018-5654 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8018-5654 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8018-5654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-5654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-5654
  • 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 8018-5654 available by request