8013-0363 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

8013-0363 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide
8013-0363 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0363
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

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

8013-0363

Molecular Formula

C21H27N5O5 (C21 H27 N5 O5)

Compound Name

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)acetamide

SMILES

CCOc(ccc(CCNC(Cn1c(C(N(C)C(N2C)=O)=O)c2nc1)=O)c1)c1OCC

InChI

InChI=1S/C21H27N5O5/c1-5-30-15-8-7-14(11-16(15)31-6-2)9-10-22-17(27)12-26-13-23-19-18(26)20(28)25(4)21(29)24(19)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,22,27)

InChI Key

PMJBQXCZSCCBPB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.367

Distribution Coefficient, logD

0.367

Water Solubility, LogSw

-2.13

Polar Surface Area

81.694

Acid Dissociation Constant (pKa)

14.43

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

8013-0363 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-0363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0363?
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What is the minimum amount of 8013-0363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0363
  • 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 8013-0363 available by request