5586-1295 Screening compound: 8,8-dimethyl-2-sulfanyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4-one

5586-1295 Screening compound: 8,8-dimethyl-2-sulfanyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4-one
5586-1295 Screening compound: 8,8-dimethyl-2-sulfanyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5586-1295
8,8-dimethyl-2-sulfanyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4-one

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

5586-1295

Molecular Formula

C12H13N3O2S (C12 H13 N3 O2 S)

Compound Name

8,8-dimethyl-2-sulfanyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4-one

IUPAC name

1313-dimethyl-5-sulfanyl-12-oxa-246-triazatricyclo[8.4.0.0^{38}]tetradeca-13(8)49-tetraen-7-one

SMILES

CC(C)(C1)OCc(cc2C(N3)=O)c1nc2N=C3S

InChI

InChI=1S/C12H13N3O2S/c1-12(2)4-8-6(5-17-12)3-7-9(13-8)14-11(18)15-10(7)16/h3H,4-5H2,1-2H3,(H2,13,14,15,16,18)

InChI Key

DPIBMWYRWSEAMJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02056925

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

263.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.473

Distribution Coefficient, logD

-2.233

Water Solubility, LogSw

-2.39

Polar Surface Area

53.043

Acid Dissociation Constant (pKa)

3.69

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

5586-1295 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 5586-1295 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5586-1295?
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What is the minimum amount of 5586-1295 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5586-1295
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5586-1295
  • 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 5586-1295 available by request