8017-8647 Screening compound: 6-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1-methyl-4-phenyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione

8017-8647 Screening compound: 6-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1-methyl-4-phenyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
8017-8647 Screening compound: 6-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1-methyl-4-phenyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8647
6-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1-methyl-4-phenyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione

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

8017-8647

Molecular Formula

C17H19N3O4S (C17 H19 N3 O4 S)

Compound Name

6-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1-methyl-4-phenyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione

IUPAC name

6-(11-dioxo-1lambda6-thiolan-3-yl)-1-methyl-4-phenyl-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidine-25-dione

SMILES

CN(C(CN1C(CC2)CS2(=O)=O)=C(C(c2ccccc2)N2)C1=O)C2=O

InChI

InChI=1S/C17H19N3O4S/c1-19-13-9-20(12-7-8-25(23,24)10-12)16(21)14(13)15(18-17(19)22)11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,18,22)

InChI Key

GTORYNOJCSAPLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06618841

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.128

Distribution Coefficient, logD

-0.171

Water Solubility, LogSw

-2.25

Polar Surface Area

72.327

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-4.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.18

8017-8647 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-8647 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-8647 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8647
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8647
  • 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 8017-8647 available by request