8013-0039 Screening compound: [3,4-bis(acetyloxy)-6-[(3-chloro-2-hydroxypropyl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate

8013-0039 Screening compound: [3,4-bis(acetyloxy)-6-[(3-chloro-2-hydroxypropyl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate
8013-0039 Screening compound: [3,4-bis(acetyloxy)-6-[(3-chloro-2-hydroxypropyl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0039
[3,4-bis(acetyloxy)-6-[(3-chloro-2-hydroxypropyl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate

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

8013-0039

Molecular Formula

C17H26ClNO9S (C17 H26 ClNO9 S)

Compound Name

[3,4-bis(acetyloxy)-6-[(3-chloro-2-hydroxypropyl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate

IUPAC name

[34-bis(acetyloxy)-6-[(3-chloro-2-hydroxypropyl)sulfanyl]-5-acetamidooxan-2-yl]methyl acetate

SMILES

CC(NC(C(C(C(COC(C)=O)O1)OC(C)=O)OC(C)=O)C1SCC(CCl)O)=O

InChI

InChI=1S/C17H26ClNO9S/c1-8(20)19-14-16(27-11(4)23)15(26-10(3)22)13(6-25-9(2)21)28-17(14)29-7-12(24)5-18/h12-17,24H,5-7H2,1-4H3,(H,19,20)

InChI Key

PEYNXWFIAHBILA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408271

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.91

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.116

Distribution Coefficient, logD

0.116

Water Solubility, LogSw

-1.48

Polar Surface Area

111.986

Acid Dissociation Constant (pKa)

14.87

Base Dissociation Constant (pKb)

-0.63

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

76.50

8013-0039 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0039?
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What is the minimum amount of 8013-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0039
  • 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 8013-0039 available by request