5311-0113 Screening compound: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{2-[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazin-1-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5311-0113 Screening compound: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{2-[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazin-1-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5311-0113 Screening compound: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{2-[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazin-1-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5311-0113
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{2-[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazin-1-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

5311-0113

Molecular Formula

C23H20ClN7O5 (C23 H20 ClN7 O5)

Compound Name

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{2-[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazin-1-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{2-[(3E)-2-oxo-23-dihydro-1H-indol-3-ylidene]hydrazin-1-yl}-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2)=O)n(CC(COc(cc3)ccc3Cl)O)c(N/N=C(\c(cccc3)c3N3)/C3=O)n1)C2=O

InChI

InChI=1S/C23H20ClN7O5/c1-30-19-18(21(34)27-23(30)35)31(10-13(32)11-36-14-8-6-12(24)7-9-14)22(26-19)29-28-17-15-4-2-3-5-16(15)25-20(17)33/h2-9,13,32H,10-11H2,1H3,(H,26,29)(H,25,28,33)(H,27,34,35)/t13-/m0/s1

InChI Key

IVZLMQDMOYBAQR-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD01142819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.91

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.378

Distribution Coefficient, logD

3.376

Water Solubility, LogSw

-3.76

Polar Surface Area

122.591

Acid Dissociation Constant (pKa)

9.74

Base Dissociation Constant (pKb)

0.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.40

5311-0113 in Drug Discovery

Included in Screening Libraries

Nucleoside Mimetics Library (2197 compounds)

Purine Based Nucleoside Mimetics Library (1131 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 5311-0113 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 5311-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5311-0113
  • 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 5311-0113 available by request