8012-5353 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanimidamide

8012-5353 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanimidamide
8012-5353 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanimidamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5353
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanimidamide

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

8012-5353

Molecular Formula

C20H26N6O4 (C20 H26 N6 O4)

Compound Name

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

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-3-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)propanimidamide

SMILES

CN(c1c(C(N2C)=O)n(CCC(NCCc(cc3)cc(OC)c3OC)=N)cn1)C2=O

InChI

InChI=1S/C20H26N6O4/c1-24-18-17(19(27)25(2)20(24)28)26(12-23-18)10-8-16(21)22-9-7-13-5-6-14(29-3)15(11-13)30-4/h5-6,11-12H,7-10H2,1-4H3,(H2,21,22)

InChI Key

LIFWASLXTZIWEB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03018027

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

414.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.364

Distribution Coefficient, logD

-0.823

Water Solubility, LogSw

-1.96

Polar Surface Area

85.737

Acid Dissociation Constant (pKa)

16.30

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8012-5353 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 8012-5353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5353?
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What is the minimum amount of 8012-5353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5353
  • 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 8012-5353 available by request