5339-0451 Screening compound: 1-benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

5339-0451 Screening compound: 1-benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
5339-0451 Screening compound: 1-benzyl-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5339-0451
1-benzyl-8-[(2-hydroxypropyl)amino]-3,7-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

5339-0451

Molecular Formula

C17H21N5O3 (C17 H21 N5 O3)

Compound Name

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

IUPAC name

1-benzyl-8-[(2-hydroxypropyl)amino]-37-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CC(CNc1nc(N(C)C(N(Cc2ccccc2)C2=O)=O)c2n1C)O

InChI

InChI=1S/C17H21N5O3/c1-11(23)9-18-16-19-14-13(20(16)2)15(24)22(17(25)21(14)3)10-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)/t11-/m0/s1

InChI Key

MMBOGZMKKJDFKV-NSHDSACASA-N

MDL Number (MFCD)

MFCD01553087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.39

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

1.339

Distribution Coefficient, logD

1.339

Water Solubility, LogSw

-1.78

Polar Surface Area

72.640

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

5339-0451 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Nucleoside Mimetics Library (2197 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system

References: we are preparing a list of scientific research reports with 5339-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5339-0451?
Check Price and Availability of 5339-0451, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5339-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5339-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5339-0451
  • 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 5339-0451 available by request