5088-1068 Screening compound: 2-{[2-(AZEPAN-1-YL)-2-OXOETHYL]SULFANYL}-5-BUTYL-6-HYDROXY-3,4-DIHYDROPYRIMIDIN-4-ONE

5088-1068 Screening compound: 2-{[2-(AZEPAN-1-YL)-2-OXOETHYL]SULFANYL}-5-BUTYL-6-HYDROXY-3,4-DIHYDROPYRIMIDIN-4-ONE
5088-1068 Screening compound: 2-{[2-(AZEPAN-1-YL)-2-OXOETHYL]SULFANYL}-5-BUTYL-6-HYDROXY-3,4-DIHYDROPYRIMIDIN-4-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 5088-1068
2-{[2-(AZEPAN-1-YL)-2-OXOETHYL]SULFANYL}-5-BUTYL-6-HYDROXY-3,4-DIHYDROPYRIMIDIN-4-ONE

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

5088-1068

Molecular Formula

C16H25N3O3S (C16 H25 N3 O3 S)

Compound Name

2-{[2-(AZEPAN-1-YL)-2-OXOETHYL]SULFANYL}-5-BUTYL-6-HYDROXY-3,4-DIHYDROPYRIMIDIN-4-ONE

IUPAC name

n/a

SMILES

CCCCC(C(NC(SCC(N1CCCCCC1)=O)=N1)=O)=C1O

InChI

InChI=1S/C16H25N3O3S/c1-2-3-8-12-14(21)17-16(18-15(12)22)23-11-13(20)19-9-6-4-5-7-10-19/h2-11H2,1H3,(H2,17,18,21,22)

InChI Key

RPDSZNZBZWLLEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03724316

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.396

Distribution Coefficient, logD

-1.059

Water Solubility, LogSw

-2.43

Polar Surface Area

67.395

Acid Dissociation Constant (pKa)

3.94

Base Dissociation Constant (pKb)

0.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

5088-1068 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 5088-1068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5088-1068?
Check Price and Availability of 5088-1068, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5088-1068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5088-1068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5088-1068
  • 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 5088-1068 available by request