8016-7004 Screening compound: 2-{(1S,2S,5R)-2-[4-(2-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-yliden}-1-hydrazinecarbothioamide

8016-7004 Screening compound: 2-{(1S,2S,5R)-2-[4-(2-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-yliden}-1-hydrazinecarbothioamide
8016-7004 Screening compound: 2-{(1S,2S,5R)-2-[4-(2-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-yliden}-1-hydrazinecarbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7004
2-{(1S,2S,5R)-2-[4-(2-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-yliden}-1-hydrazinecarbothioamide

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

8016-7004

Molecular Formula

C14H14FN7O2S2 (C14 H14 FN7 O2 S2)

Compound Name

2-{(1S,2S,5R)-2-[4-(2-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,3,4-tetraazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-yliden}-1-hydrazinecarbothioamide

IUPAC name

{[(1S2S4Z5R)-2-[4-(2-fluorophenyl)-5-sulfanylidene-45-dihydro-1H-1234-tetrazol-1-yl]-68-dioxabicyclo[3.2.1]octan-4-ylidene]amino}thiourea

SMILES

NC(N/N=C(/C1)\[C@H](OC2)O[C@H]2[C@H]1N(C1=S)N=NN1c(cccc1)c1F)=S

InChI

InChI=1S/C14H14FN7O2S2/c15-7-3-1-2-4-9(7)21-14(26)22(20-19-21)10-5-8(17-18-13(16)25)12-23-6-11(10)24-12/h1-4,10-12H,5-6H2,(H3,16,18,25)/b17-8-/t10-,11+,12+/m0/s1

InChI Key

VTIXXZYLVRMASR-VMTVTJJRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.815

Distribution Coefficient, logD

1.815

Water Solubility, LogSw

-2.22

Polar Surface Area

88.035

Acid Dissociation Constant (pKa)

12.49

Base Dissociation Constant (pKb)

3.57

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

35.71

8016-7004 in Drug Discovery

Included in Screening Libraries

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 8016-7004 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8016-7004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7004
  • 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 8016-7004 available by request