2516-3919 Screening compound: 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

2516-3919 Screening compound: 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
2516-3919 Screening compound: 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 2516-3919
8-bromo-3-methyl-7-[(4-nitrophenyl)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

2516-3919

Molecular Formula

C13H10BrN5O4 (C13 H10 BrN5 O4)

Compound Name

8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2)=O)n(Cc(cc3)ccc3[N+]([O-])=O)c(Br)n1)C2=O

InChI

InChI=1S/C13H10BrN5O4/c1-17-10-9(11(20)16-13(17)21)18(12(14)15-10)6-7-2-4-8(5-3-7)19(22)23/h2-5H,6H2,1H3,(H,16,20,21)

InChI Key

JTGMNXZGFYQMLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00630719

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.16

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.266

Distribution Coefficient, logD

2.244

Water Solubility, LogSw

-2.92

Polar Surface Area

86.600

Acid Dissociation Constant (pKa)

8.68

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

2516-3919 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Nucleoside Mimetics Library (2197 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2516-3919 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2516-3919?
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What is the minimum amount of 2516-3919 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2516-3919
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2516-3919
  • 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 2516-3919 available by request