4100-3811 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]acetamide

4100-3811 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]acetamide
4100-3811 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3811
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]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

4100-3811

Molecular Formula

C18H15N7O7S2 (C18 H15 N7 O7 S2)

Compound Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]acetamide

IUPAC name

2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-N-[5-(4-nitrobenzenesulfonyl)-13-thiazol-2-yl]acetamide

SMILES

CN(c1c(C(N2C)=O)n(CC(Nc(s3)ncc3S(c(cc3)ccc3[N+]([O-])=O)(=O)=O)=O)cn1)C2=O

InChI

InChI=1S/C18H15N7O7S2/c1-22-15-14(16(27)23(2)18(22)28)24(9-20-15)8-12(26)21-17-19-7-13(33-17)34(31,32)11-5-3-10(4-6-11)25(29)30/h3-7,9H,8H2,1-2H3,(H,19,21,26)

InChI Key

ZXBRPTBPPDWNIE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02862333

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.49

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

1.437

Distribution Coefficient, logD

1.431

Water Solubility, LogSw

-2.58

Polar Surface Area

139.560

Acid Dissociation Constant (pKa)

9.25

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4100-3811 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4100-3811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3811?
Check Price and Availability of 4100-3811, 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 4100-3811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3811
  • 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 4100-3811 available by request