Y031-6981 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

Y031-6981 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide
Y031-6981 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-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 Y031-6981
N-(2H-1,3-benzodioxol-5-yl)-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

Y031-6981

Molecular Formula

C16H15N5O5 (C16 H15 N5 O5)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)acetamide

SMILES

CN(c1c(C(N2C)=O)n(CC(Nc(cc3)cc4c3OCO4)=O)cn1)C2=O

InChI

InChI=1S/C16H15N5O5/c1-19-14-13(15(23)20(2)16(19)24)21(7-17-14)6-12(22)18-9-3-4-10-11(5-9)26-8-25-10/h3-5,7H,6,8H2,1-2H3,(H,18,22)

InChI Key

DIRBTUBCJXDOHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04278000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.840

Distribution Coefficient, logD

0.840

Water Solubility, LogSw

-2.20

Polar Surface Area

83.225

Acid Dissociation Constant (pKa)

11.26

Base Dissociation Constant (pKb)

2.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

Y031-6981 in Drug Discovery

Included in Screening Libraries

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 Y031-6981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-6981?
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What is the minimum amount of Y031-6981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-6981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-6981
  • 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 Y031-6981 available by request