8013-2057 Screening compound: 3-({4-[(46-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamoyl)-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

8013-2057 Screening compound: 3-({4-[(46-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamoyl)-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide
8013-2057 Screening compound: 3-({4-[(46-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamoyl)-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2057
3-({4-[(46-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamoyl)-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

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

8013-2057

Molecular Formula

C19H19N9O5S (C19 H19 N9 O5 S)

Compound Name

3-({4-[(46-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamoyl)-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

IUPAC name

3-({4-[(46-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamoyl)-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

SMILES

Cc([n-]n12)c(C(Nc(cc3)ccc3S(Nc3nc(C)cc(C)n3)(=O)=O)=O)[n+]1nc(C)c2[N+]([O-])=O

InChI

InChI=1S/C19H19N9O5S/c1-10-9-11(2)21-19(20-10)25-34(32,33)15-7-5-14(6-8-15)22-17(29)16-12(3)23-27-18(28(30)31)13(4)24-26(16)27/h5-9H,1-4H3,(H2-,20,21,22,23,24,25,29)

InChI Key

SFBSCKWHIXASHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.48

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

1.123

Distribution Coefficient, logD

0.640

Water Solubility, LogSw

-2.51

Polar Surface Area

140.544

Acid Dissociation Constant (pKa)

7.09

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

8013-2057 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-2057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2057?
Check Price and Availability of 8013-2057, 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 8013-2057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2057
  • 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 8013-2057 available by request