4100-3798 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

4100-3798 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
4100-3798 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3798
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

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

4100-3798

Molecular Formula

C17H20N6O5S (C17 H20 N6 O5 S)

Compound Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

IUPAC name

2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

SMILES

CN(c1c(C(N2C)=O)n(CC(NCCc(cc3)ccc3S(N)(=O)=O)=O)cn1)C2=O

InChI

InChI=1S/C17H20N6O5S/c1-21-15-14(16(25)22(2)17(21)26)23(10-20-15)9-13(24)19-8-7-11-3-5-12(6-4-11)29(18,27)28/h3-6,10H,7-9H2,1-2H3,(H,19,24)(H2,18,27,28)

InChI Key

XRHOXTSMFXHKSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02715760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.45

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

-1.280

Distribution Coefficient, logD

-1.281

Water Solubility, LogSw

-2.12

Polar Surface Area

117.877

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

4100-3798 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4100-3798 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3798?
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What is the minimum amount of 4100-3798 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3798
  • 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 4100-3798 available by request