1864-0048 Screening compound: 8-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-7-heptyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

1864-0048 Screening compound: 8-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-7-heptyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1864-0048 Screening compound: 8-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-7-heptyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1864-0048
8-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-7-heptyl-3-methyl-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

1864-0048

Molecular Formula

C21H25ClN4O3S (C21 H25 ClN4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCCCCn1c(SCC(c(cc2)ccc2Cl)=O)nc(N(C)C(N2)=O)c1C2=O

InChI

InChI=1S/C21H25ClN4O3S/c1-3-4-5-6-7-12-26-17-18(25(2)20(29)24-19(17)28)23-21(26)30-13-16(27)14-8-10-15(22)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,24,28,29)

InChI Key

AHEQBFRBBSOYOX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00809857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.97

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.518

Distribution Coefficient, logD

5.518

Water Solubility, LogSw

-5.86

Polar Surface Area

65.425

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

1.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

1864-0048 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1864-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1864-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1864-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1864-0048
  • 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 1864-0048 available by request