8016-0880 Screening compound: 8-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8016-0880 Screening compound: 8-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8016-0880 Screening compound: 8-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0880
8-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-[(2-fluorophenyl)methyl]-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

8016-0880

Molecular Formula

C20H22FN9O2S (C20 H22 FN9 O2 S)

Compound Name

8-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-({[4-amino-6-(dimethylamino)-135-triazin-2-yl]methyl}sulfanyl)-7-[(2-fluorophenyl)methyl]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(C)c1nc(N)nc(CSc2nc(N(C)C(N(C)C3=O)=O)c3n2Cc(cccc2)c2F)n1

InChI

InChI=1S/C20H22FN9O2S/c1-27(2)18-24-13(23-17(22)26-18)10-33-19-25-15-14(16(31)29(4)20(32)28(15)3)30(19)9-11-7-5-6-8-12(11)21/h5-8H,9-10H2,1-4H3,(H2,22,23,24,26)

InChI Key

MWHHTFVGQMSCKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05260141

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.228

Distribution Coefficient, logD

3.223

Water Solubility, LogSw

-3.34

Polar Surface Area

96.069

Acid Dissociation Constant (pKa)

17.34

Base Dissociation Constant (pKb)

5.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

8016-0880 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-0880 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0880?
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What is the minimum amount of 8016-0880 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0880
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0880
  • 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 8016-0880 available by request