8013-5669 Screening compound: 5-({7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)pentanenitrile

8013-5669 Screening compound: 5-({7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)pentanenitrile
8013-5669 Screening compound: 5-({7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)pentanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5669
5-({7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)pentanenitrile

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

8013-5669

Molecular Formula

C23H29N5O4S (C23 H29 N5 O4 S)

Compound Name

5-({7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)pentanenitrile

IUPAC name

5-({7-[(34-diethoxyphenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)pentanenitrile

SMILES

CCOc(ccc(Cn1c(SCCCCC#N)nc(N(C)C(N2C)=O)c1C2=O)c1)c1OCC

InChI

InChI=1S/C23H29N5O4S/c1-5-31-17-11-10-16(14-18(17)32-6-2)15-28-19-20(26(3)23(30)27(4)21(19)29)25-22(28)33-13-9-7-8-12-24/h10-11,14H,5-9,13,15H2,1-4H3

InChI Key

BXEMEFJBLWPSKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766759

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.987

Distribution Coefficient, logD

2.987

Water Solubility, LogSw

-3.17

Polar Surface Area

75.198

Acid Dissociation Constant (pKa)

22.05

Base Dissociation Constant (pKb)

1.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.80

8013-5669 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-5669 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5669?
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What is the minimum amount of 8013-5669 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5669
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5669
  • 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 8013-5669 available by request