8014-8958 Screening compound: methyl 4-[({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)methyl]benzoate

8014-8958 Screening compound: methyl 4-[({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)methyl]benzoate
8014-8958 Screening compound: methyl 4-[({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)methyl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-8958
methyl 4-[({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)methyl]benzoate

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

8014-8958

Molecular Formula

C23H21FN4O4S (C23 H21 FN4 O4 S)

Compound Name

methyl 4-[({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)methyl]benzoate

IUPAC name

methyl 4-[({7-[(2-fluorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)methyl]benzoate

SMILES

CN(c1c(C(N2C)=O)n(Cc(cccc3)c3F)c(SCc(cc3)ccc3C(OC)=O)n1)C2=O

InChI

InChI=1S/C23H21FN4O4S/c1-26-19-18(20(29)27(2)23(26)31)28(12-16-6-4-5-7-17(16)24)22(25-19)33-13-14-8-10-15(11-9-14)21(30)32-3/h4-11H,12-13H2,1-3H3

InChI Key

XCLRBHJNLVMHHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820743

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.555

Distribution Coefficient, logD

4.555

Water Solubility, LogSw

-4.48

Polar Surface Area

64.188

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

1.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

References: we are preparing a list of scientific research reports with 8014-8958 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-8958?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-8958
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-8958
  • 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 8014-8958 available by request