D090-0122 Screening compound: 2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate

D090-0122 Screening compound: 2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate
D090-0122 Screening compound: 2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D090-0122
2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate

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

D090-0122

Molecular Formula

C25H34N6O8 (C25 H34 N6 O8)

Compound Name

2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate

IUPAC name

2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl}ethyl 345-trimethoxybenzoate

SMILES

CN(c1c(C(N2C)=O)n(CCOC(c(cc3OC)cc(OC)c3OC)=O)c(N3CCN(CCO)CC3)n1)C2=O

InChI

InChI=1S/C25H34N6O8/c1-27-21-19(22(33)28(2)25(27)35)31(24(26-21)30-8-6-29(7-9-30)10-12-32)11-13-39-23(34)16-14-17(36-3)20(38-5)18(15-16)37-4/h14-15,32H,6-13H2,1-5H3

InChI Key

QBZPGVMECXYQJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071764

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

546.58

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

1.726

Distribution Coefficient, logD

0.850

Water Solubility, LogSw

-2.06

Polar Surface Area

110.148

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

8.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.00

D090-0122 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Nucleoside Mimetics Library (2197 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Targets:
  • Kinases
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D090-0122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D090-0122?
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What is the minimum amount of D090-0122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D090-0122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D090-0122
  • 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 D090-0122 available by request