3970-0960 Screening compound: ethyl 4-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoate

3970-0960 Screening compound: ethyl 4-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoate
3970-0960 Screening compound: ethyl 4-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3970-0960
ethyl 4-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoate

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

3970-0960

Molecular Formula

C22H21NO9 (C22 H21 NO9)

Compound Name

ethyl 4-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoate

IUPAC name

ethyl 4-{1-[bis(acetyloxy)methyl]-35-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C(C12)C3OC2(C(OC(C)=O)OC(C)=O)C=C3)=O)C1=O)=O

InChI

InChI=1S/C22H21NO9/c1-4-29-20(28)13-5-7-14(8-6-13)23-18(26)16-15-9-10-22(32-15,17(16)19(23)27)21(30-11(2)24)31-12(3)25/h5-10,15-17,21H,4H2,1-3H3

InChI Key

BUQHFGFRUJETAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00324605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.41

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.326

Distribution Coefficient, logD

1.326

Water Solubility, LogSw

-2.05

Polar Surface Area

99.622

Acid Dissociation Constant (pKa)

16.72

Base Dissociation Constant (pKb)

-6.98

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

40.90

3970-0960 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 3970-0960 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3970-0960?
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What is the minimum amount of 3970-0960 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3970-0960
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3970-0960
  • 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 3970-0960 available by request