3601-0431 Screening compound: 2-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetic acid

3601-0431 Screening compound: 2-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetic acid
3601-0431 Screening compound: 2-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3601-0431
2-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetic acid

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

3601-0431

Molecular Formula

C16H14ClFN4O4S (C16 H14 ClFN4 O4 S)

Compound Name

2-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetic acid

IUPAC name

2-({7-[(2-chloro-6-fluorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetic acid

SMILES

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

InChI

InChI=1S/C16H14ClFN4O4S/c1-20-13-12(14(25)21(2)16(20)26)22(15(19-13)27-7-11(23)24)6-8-9(17)4-3-5-10(8)18/h3-5H,6-7H2,1-2H3,(H,23,24)

InChI Key

KAFAHIWROABUQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02623452

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.83

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.564

Distribution Coefficient, logD

-0.880

Water Solubility, LogSw

-2.82

Polar Surface Area

71.670

Acid Dissociation Constant (pKa)

3.96

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3601-0431 in Drug Discovery

Included in Screening Libraries

Nucleoside Mimetics Library (2197 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3601-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3601-0431?
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What is the minimum amount of 3601-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3601-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3601-0431
  • 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 3601-0431 available by request