D090-0113 Screening compound: 2-{8-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate

D090-0113 Screening compound: 2-{8-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate
D090-0113 Screening compound: 2-{8-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D090-0113
2-{8-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-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

D090-0113

Molecular Formula

C26H36N6O9 (C26 H36 N6 O9)

Compound Name

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

IUPAC name

2-{8-[4-(23-dihydroxypropyl)piperazin-1-yl]-37-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-1-yl}ethyl 345-trimethoxybenzoate

SMILES

Cn1c(N2CCN(CC(CO)O)CC2)nc(N(C)C(N2CCOC(c(cc3OC)cc(OC)c3OC)=O)=O)c1C2=O

InChI

InChI=1S/C26H36N6O9/c1-28-20-22(27-25(28)31-8-6-30(7-9-31)14-17(34)15-33)29(2)26(37)32(23(20)35)10-11-41-24(36)16-12-18(38-3)21(40-5)19(13-16)39-4/h12-13,17,33-34H,6-11,14-15H2,1-5H3/t17-/m0/s1

InChI Key

KVEVZJBAASMJFF-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02071673

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

576.61

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

15

Partition Coefficient, logP

0.430

Distribution Coefficient, logD

-0.475

Water Solubility, LogSw

-1.29

Polar Surface Area

128.293

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

8.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.80

D090-0113 in Drug Discovery

Included in Screening Libraries

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

Nucleoside Mimetics Library (2197 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D090-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D090-0113?
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What is the minimum amount of D090-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D090-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D090-0113
  • 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 D090-0113 available by request