3970-0963 Screening compound: 3-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoic acid

3970-0963 Screening compound: 3-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoic acid
3970-0963 Screening compound: 3-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3970-0963
3-{1-[bis(acetyloxy)methyl]-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}benzoic acid

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

3970-0963

Molecular Formula

C20H17NO9 (C20 H17 NO9)

Compound Name

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

IUPAC name

3-{1-[bis(acetyloxy)methyl]-35-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}benzoic acid

SMILES

CC(OC(C1(C(C2C(N3c4cc(C(O)=O)ccc4)=O)C3=O)OC2C=C1)OC(C)=O)=O

InChI

InChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-7-6-13(30-20)14-15(20)17(25)21(16(14)24)12-5-3-4-11(8-12)18(26)27/h3-8,13-15,19H,1-2H3,(H,26,27)

InChI Key

WJAGJAHTEFRDQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00750667

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.36

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.662

Distribution Coefficient, logD

-2.028

Water Solubility, LogSw

-1.42

Polar Surface Area

107.277

Acid Dissociation Constant (pKa)

4.71

Base Dissociation Constant (pKb)

-6.56

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.00

3970-0963 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 3970-0963 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3970-0963?
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What is the minimum amount of 3970-0963 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3970-0963
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3970-0963
  • 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 3970-0963 available by request