7599-0994 Screening compound: 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(oxan-2-yl)methoxy]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

7599-0994 Screening compound: 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(oxan-2-yl)methoxy]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7599-0994 Screening compound: 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(oxan-2-yl)methoxy]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 7599-0994
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(oxan-2-yl)methoxy]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

7599-0994

Molecular Formula

C20H23FN4O4 (C20 H23 FN4 O4)

Compound Name

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(oxan-2-yl)methoxy]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(4-fluorophenyl)methyl]-13-dimethyl-8-[(oxan-2-yl)methoxy]-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cc3)ccc3F)c(OCC3OCCCC3)n1)C2=O

InChI

InChI=1S/C20H23FN4O4/c1-23-17-16(18(26)24(2)20(23)27)25(11-13-6-8-14(21)9-7-13)19(22-17)29-12-15-5-3-4-10-28-15/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m1/s1

InChI Key

RHZNBPAXVIJRSR-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD06630015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.034

Distribution Coefficient, logD

3.034

Water Solubility, LogSw

-3.02

Polar Surface Area

58.521

Acid Dissociation Constant (pKa)

21.68

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

7599-0994 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 7599-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7599-0994?
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What is the minimum amount of 7599-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7599-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7599-0994
  • 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 7599-0994 available by request