6212-0061 Screening compound: 2-[3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-1H-1,2-benzisothiazole-1,1,3(2H)-trione

6212-0061 Screening compound: 2-[3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-1H-1,2-benzisothiazole-1,1,3(2H)-trione
6212-0061 Screening compound: 2-[3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-1H-1,2-benzisothiazole-1,1,3(2H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 6212-0061
2-[3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-1H-1,2-benzisothiazole-1,1,3(2H)-trione

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

6212-0061

Molecular Formula

C17H17N5O6S (C17 H17 N5 O6 S)

Compound Name

2-[3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-1H-1,2-benzisothiazole-1,1,3(2H)-trione

IUPAC name

2-[3-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-2-hydroxypropyl]-23-dihydro-1lambda62-benzothiazole-113-trione

SMILES

CN(c1c(C(N2C)=O)n(CC(CN(C(c3c4cccc3)=O)S4(=O)=O)O)cn1)C2=O

InChI

InChI=1S/C17H17N5O6S/c1-19-14-13(16(25)20(2)17(19)26)21(9-18-14)7-10(23)8-22-15(24)11-5-3-4-6-12(11)29(22,27)28/h3-6,9-10,23H,7-8H2,1-2H3/t10-/m0/s1

InChI Key

CXLJNHSKZBCPIR-JTQLQIEISA-N

MDL Number (MFCD)

MFCD03847618

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.42

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

-0.752

Distribution Coefficient, logD

-0.752

Water Solubility, LogSw

-2.32

Polar Surface Area

104.797

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

2.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

6212-0061 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Nucleoside Mimetics Library (2197 compounds)

New Agro Library (44492 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Targets:
  • Kinases
Structure:
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6212-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6212-0061?
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What is the minimum amount of 6212-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6212-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6212-0061
  • 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 6212-0061 available by request