5227-1005 Screening compound: 7-[(4-chlorophenyl)methyl]-8-[(2-hydroxyethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5227-1005 Screening compound: 7-[(4-chlorophenyl)methyl]-8-[(2-hydroxyethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5227-1005 Screening compound: 7-[(4-chlorophenyl)methyl]-8-[(2-hydroxyethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5227-1005
7-[(4-chlorophenyl)methyl]-8-[(2-hydroxyethyl)amino]-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

5227-1005

Molecular Formula

C16H18ClN5O3 (C16 H18 ClN5 O3)

Compound Name

7-[(4-chlorophenyl)methyl]-8-[(2-hydroxyethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(4-chlorophenyl)methyl]-8-[(2-hydroxyethyl)amino]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cc3)ccc3Cl)c(NCCO)n1)C2=O

InChI

InChI=1S/C16H18ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-7-8-23)9-10-3-5-11(17)6-4-10/h3-6,23H,7-9H2,1-2H3,(H,18,19)

InChI Key

HYMUCNXRVZQVTH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00836296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.8

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.184

Distribution Coefficient, logD

2.184

Water Solubility, LogSw

-2.97

Polar Surface Area

71.615

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

3.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

5227-1005 in Drug Discovery

Included in Screening Libraries

Nucleoside Mimetics Library (2197 compounds)

Ion Channels Focused Library (26372 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Nervous system
  • Cardiovascular
Structure:
  • Mimetics
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 5227-1005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5227-1005?
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What is the minimum amount of 5227-1005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5227-1005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5227-1005
  • 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 5227-1005 available by request