3601-0434 Screening compound: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

3601-0434 Screening compound: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3601-0434 Screening compound: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3601-0434
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-sulfanyl-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

3601-0434

Molecular Formula

C14H12ClFN4O2S (C14 H12 ClFN4 O2 S)

Compound Name

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(2-chloro-6-fluorophenyl)methyl]-13-dimethyl-8-sulfanyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(c(F)ccc3)c3Cl)c(S)n1)C2=O

InChI

InChI=1S/C14H12ClFN4O2S/c1-18-11-10(12(21)19(2)14(18)22)20(13(23)17-11)6-7-8(15)4-3-5-9(7)16/h3-5H,6H2,1-2H3,(H,17,23)

InChI Key

FEYOWZMZRUEWLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04141739

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.79

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.003

Distribution Coefficient, logD

2.997

Water Solubility, LogSw

-3.42

Polar Surface Area

41.760

Acid Dissociation Constant (pKa)

9.25

Base Dissociation Constant (pKb)

1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

3601-0434 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 3601-0434 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3601-0434?
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What is the minimum amount of 3601-0434 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3601-0434
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3601-0434
  • 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 3601-0434 available by request