C470-0476 Screening compound: ethyl 2-{1,3-dimethyl-2,6-dioxo-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purin-7-yl}acetate

C470-0476 Screening compound: ethyl 2-{1,3-dimethyl-2,6-dioxo-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purin-7-yl}acetate
C470-0476 Screening compound: ethyl 2-{1,3-dimethyl-2,6-dioxo-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purin-7-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C470-0476
ethyl 2-{1,3-dimethyl-2,6-dioxo-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purin-7-yl}acetate

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

C470-0476

Molecular Formula

C21H25N5O4 (C21 H25 N5 O4)

Compound Name

ethyl 2-{1,3-dimethyl-2,6-dioxo-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purin-7-yl}acetate

IUPAC name

ethyl 2-{13-dimethyl-26-dioxo-8-[(1234-tetrahydroisoquinolin-2-yl)methyl]-2367-tetrahydro-1H-purin-7-yl}acetate

SMILES

CCOC(Cn1c(C(N(C)C(N2C)=O)=O)c2nc1CN(CC1)Cc2c1cccc2)=O

InChI

InChI=1S/C21H25N5O4/c1-4-30-17(27)13-26-16(12-25-10-9-14-7-5-6-8-15(14)11-25)22-19-18(26)20(28)24(3)21(29)23(19)2/h5-8H,4,9-13H2,1-3H3

InChI Key

WMHJTSSOXCWCNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04466539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.329

Distribution Coefficient, logD

2.327

Water Solubility, LogSw

-2.43

Polar Surface Area

67.505

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

4.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C470-0476 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C470-0476 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C470-0476?
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What is the minimum amount of C470-0476 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C470-0476
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C470-0476
  • 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 C470-0476 available by request