8014-9077 Screening compound: 2-(4-{2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-yl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]ethyl}-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

8014-9077 Screening compound: 2-(4-{2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-yl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]ethyl}-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
8014-9077 Screening compound: 2-(4-{2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-yl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]ethyl}-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9077
2-(4-{2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-yl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]ethyl}-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-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

8014-9077

Molecular Formula

C16H18N8O6S2 (C16 H18 N8 O6 S2)

Compound Name

2-(4-{2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-yl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]ethyl}-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

IUPAC name

2-{4-[2-(4-{4-oxo-68-dioxabicyclo[3.2.1]octan-2-yl}-5-sulfanylidene-45-dihydro-1H-1234-tetrazol-1-yl)ethyl]-5-sulfanylidene-45-dihydro-1H-1234-tetrazol-1-yl}-68-dioxabicyclo[3.2.1]octan-4-one

SMILES

O=C(C1)C(OC2)OC2C1N1N=NN(CCN2N=NN(C(CC3=O)C4OC3OC4)C2=S)C1=S

InChI

InChI=1S/C16H18N8O6S2/c25-9-3-7(11-5-27-13(9)29-11)23-15(31)21(17-19-23)1-2-22-16(32)24(20-18-22)8-4-10(26)14-28-6-12(8)30-14/h7-8,11-14H,1-6H2

InChI Key

TVNXNJLMGVNNBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.5

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

-0.602

Distribution Coefficient, logD

-0.602

Water Solubility, LogSw

-0.88

Polar Surface Area

123.777

Acid Dissociation Constant (pKa)

18.56

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

75.00

8014-9077 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 8014-9077 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 8014-9077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9077
  • 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 8014-9077 available by request