1863-0953 Screening compound: 2-({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

1863-0953 Screening compound: 2-({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide
1863-0953 Screening compound: 2-({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1863-0953
2-({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)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

1863-0953

Molecular Formula

C12H14ClN5O3S (C12 H14 ClN5 O3 S)

Compound Name

2-({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

IUPAC name

2-({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

SMILES

C/C(/Cl)=C\Cn1c(SCC(N)=O)nc(N(C)C(N2)=O)c1C2=O

InChI

InChI=1S/C12H14ClN5O3S/c1-6(13)3-4-18-8-9(15-12(18)22-5-7(14)19)17(2)11(21)16-10(8)20/h3H,4-5H2,1-2H3,(H2,14,19)(H,16,20,21)

InChI Key

QMLRBVRDBZURAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01839331

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.79

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.174

Distribution Coefficient, logD

1.173

Water Solubility, LogSw

-2.67

Polar Surface Area

85.838

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

0.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

1863-0953 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1863-0953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1863-0953?
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What is the minimum amount of 1863-0953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1863-0953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1863-0953
  • 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 1863-0953 available by request