8016-8256 Screening compound: (1R,2R,5S)-2-{4-methyl-3-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one

8016-8256 Screening compound: (1R,2R,5S)-2-{4-methyl-3-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one
8016-8256 Screening compound: (1R,2R,5S)-2-{4-methyl-3-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8256
(1R,2R,5S)-2-{4-methyl-3-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one

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

8016-8256

Molecular Formula

C14H16N6O5S (C14 H16 N6 O5 S)

Compound Name

(1R,2R,5S)-2-{4-methyl-3-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one

IUPAC name

(1R2R5S)-2-{4-methyl-3-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-5-sulfanylidene-45-dihydro-1H-124-triazol-1-yl}-68-dioxabicyclo[3.2.1]octan-4-one

SMILES

Cc(n1CC(N2C)=NN([C@@H](CC3=O)[C@@H]4O[C@H]3OC4)C2=S)ncc1[N+]([O-])=O

InChI

InChI=1S/C14H16N6O5S/c1-7-15-4-12(20(22)23)18(7)5-11-16-19(14(26)17(11)2)8-3-9(21)13-24-6-10(8)25-13/h4,8,10,13H,3,5-6H2,1-2H3/t8-,10+,13+/m0/s1

InChI Key

QNDOGKOHBGGRNX-IYYTYJHQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.38

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

-0.356

Distribution Coefficient, logD

-0.357

Water Solubility, LogSw

-1.35

Polar Surface Area

92.191

Acid Dissociation Constant (pKa)

16.51

Base Dissociation Constant (pKb)

4.37

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

57.14

8016-8256 in Drug Discovery

Included in Screening Libraries

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

Nucleoside Mimetics Library (2197 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8016-8256 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8256
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8256
  • 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 8016-8256 available by request