1863-0972 Screening compound: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

1863-0972 Screening compound: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1863-0972 Screening compound: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1863-0972
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-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

1863-0972

Molecular Formula

C23H20ClN5O7S (C23 H20 ClN5 O7 S)

Compound Name

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2)=O)n(CC(COc(cc3)ccc3Cl)O)c(SCC(c(cc3)ccc3[N+]([O-])=O)=O)n1)C2=O

InChI

InChI=1S/C23H20ClN5O7S/c1-27-20-19(21(32)26-22(27)33)28(10-16(30)11-36-17-8-4-14(24)5-9-17)23(25-20)37-12-18(31)13-2-6-15(7-3-13)29(34)35/h2-9,16,30H,10-12H2,1H3,(H,26,32,33)/t16-/m0/s1

InChI Key

ZKZXBXIMGAXYHP-INIZCTEOSA-N

MDL Number (MFCD)

MFCD01079310

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.96

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.864

Distribution Coefficient, logD

3.864

Water Solubility, LogSw

-4.36

Polar Surface Area

122.676

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.70

1863-0972 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 1863-0972 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 1863-0972
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1863-0972
  • 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 1863-0972 available by request