Y031-6991 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

Y031-6991 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
Y031-6991 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-6991
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-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

Y031-6991

Molecular Formula

C16H21N7O3S (C16 H21 N7 O3 S)

Compound Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

IUPAC name

2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-N-[5-(pentan-2-yl)-134-thiadiazol-2-yl]acetamide

SMILES

CCCC(C)c1nnc(NC(Cn2c(C(N(C)C(N3C)=O)=O)c3nc2)=O)s1

InChI

InChI=1S/C16H21N7O3S/c1-5-6-9(2)13-19-20-15(27-13)18-10(24)7-23-8-17-12-11(23)14(25)22(4)16(26)21(12)3/h8-9H,5-7H2,1-4H3,(H,18,20,24)/t9-/m0/s1

InChI Key

AZANPZSFOIJAKB-VIFPVBQESA-N

MDL Number (MFCD)

MFCD05996868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.839

Distribution Coefficient, logD

1.765

Water Solubility, LogSw

-2.48

Polar Surface Area

89.655

Acid Dissociation Constant (pKa)

8.13

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

Y031-6991 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 Y031-6991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-6991?
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What is the minimum amount of Y031-6991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-6991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-6991
  • 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 Y031-6991 available by request