4554-6870 Screening compound: 7-benzyl-8-[(2-hydroxypropyl)sulfanyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

4554-6870 Screening compound: 7-benzyl-8-[(2-hydroxypropyl)sulfanyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
4554-6870 Screening compound: 7-benzyl-8-[(2-hydroxypropyl)sulfanyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-6870
7-benzyl-8-[(2-hydroxypropyl)sulfanyl]-1,3-dimethyl-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

4554-6870

Molecular Formula

C17H20N4O3S (C17 H20 N4 O3 S)

Compound Name

7-benzyl-8-[(2-hydroxypropyl)sulfanyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-benzyl-8-[(2-hydroxypropyl)sulfanyl]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CC(CSc1nc(N(C)C(N(C)C2=O)=O)c2n1Cc1ccccc1)O

InChI

InChI=1S/C17H20N4O3S/c1-11(22)10-25-16-18-14-13(15(23)20(3)17(24)19(14)2)21(16)9-12-7-5-4-6-8-12/h4-8,11,22H,9-10H2,1-3H3/t11-/m0/s1

InChI Key

GPYLJSOXMBAIPW-NSHDSACASA-N

MDL Number (MFCD)

MFCD03417367

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.473

Distribution Coefficient, logD

2.473

Water Solubility, LogSw

-2.64

Polar Surface Area

59.764

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

1.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

4554-6870 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-Aging Library (44940 compounds)

Nucleoside Mimetics Library (2197 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Mechanism of action:
  • Epigenetic
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4554-6870 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-6870?
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What is the minimum amount of 4554-6870 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-6870
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-6870
  • 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 4554-6870 available by request