8016-1958 Screening compound: N-tert-butyl-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

8016-1958 Screening compound: N-tert-butyl-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide
8016-1958 Screening compound: N-tert-butyl-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1958
N-tert-butyl-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

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

8016-1958

Molecular Formula

C20H24FN5O3S (C20 H24 FN5 O3 S)

Compound Name

N-tert-butyl-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

IUPAC name

N-tert-butyl-2-({7-[(2-fluorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

SMILES

CC(C)(C)NC(CSc1nc(N(C)C(N(C)C2=O)=O)c2n1Cc(cccc1)c1F)=O

InChI

InChI=1S/C20H24FN5O3S/c1-20(2,3)23-14(27)11-30-18-22-16-15(17(28)25(5)19(29)24(16)4)26(18)10-12-8-6-7-9-13(12)21/h6-9H,10-11H2,1-5H3,(H,23,27)

InChI Key

AGLSITVIVCWYLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05239084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.550

Distribution Coefficient, logD

3.550

Water Solubility, LogSw

-3.68

Polar Surface Area

66.581

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8016-1958 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-1958 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1958
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1958
  • 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 8016-1958 available by request