4004-0246 Screening compound: 2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid

4004-0246 Screening compound: 2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid
4004-0246 Screening compound: 2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4004-0246
2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic 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

4004-0246

Molecular Formula

C18H20N4O4S (C18 H20 N4 O4 S)

Compound Name

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

IUPAC name

2-({13-dimethyl-7-[(2-methylphenyl)methyl]-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid

SMILES

CC(C(O)=O)Sc1nc(N(C)C(N(C)C2=O)=O)c2n1Cc1c(C)cccc1

InChI

InChI=1S/C18H20N4O4S/c1-10-7-5-6-8-12(10)9-22-13-14(19-17(22)27-11(2)16(24)25)20(3)18(26)21(4)15(13)23/h5-8,11H,9H2,1-4H3,(H,24,25)/t11-/m0/s1

InChI Key

VZSDNBRARPSZFB-NSHDSACASA-N

MDL Number (MFCD)

MFCD02636962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.45

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

3.184

Distribution Coefficient, logD

-0.022

Water Solubility, LogSw

-3.05

Polar Surface Area

71.694

Acid Dissociation Constant (pKa)

4.19

Base Dissociation Constant (pKb)

3.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4004-0246 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 4004-0246 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4004-0246?
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What is the minimum amount of 4004-0246 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4004-0246
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4004-0246
  • 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 4004-0246 available by request