8014-8959 Screening compound: 3,7-dimethyl-1-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8014-8959 Screening compound: 3,7-dimethyl-1-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8014-8959 Screening compound: 3,7-dimethyl-1-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-8959
3,7-dimethyl-1-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-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

8014-8959

Molecular Formula

C15H14N8O2 (C15 H14 N8 O2)

Compound Name

3,7-dimethyl-1-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

37-dimethyl-1-{[4-(1H-1234-tetrazol-5-yl)phenyl]methyl}-2367-tetrahydro-1H-purine-26-dione

SMILES

Cn1c(C(N(Cc(cc2)ccc2-c2nnn[nH]2)C(N2C)=O)=O)c2nc1

InChI

InChI=1S/C15H14N8O2/c1-21-8-16-13-11(21)14(24)23(15(25)22(13)2)7-9-3-5-10(6-4-9)12-17-19-20-18-12/h3-6,8H,7H2,1-2H3,(H,17,18,19,20)

InChI Key

VVNKVDUSFKDESW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03784772

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.33

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.577

Distribution Coefficient, logD

-2.410

Water Solubility, LogSw

-1.91

Polar Surface Area

93.863

Acid Dissociation Constant (pKa)

2.44

Base Dissociation Constant (pKb)

2.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

8014-8959 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8014-8959 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8014-8959 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-8959
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-8959
  • 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 8014-8959 available by request