8012-5345 Screening compound: 8-({[4-amino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-butyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8012-5345 Screening compound: 8-({[4-amino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-butyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8012-5345 Screening compound: 8-({[4-amino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-butyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5345
8-({[4-amino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-butyl-1,3-dimethyl-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

8012-5345

Molecular Formula

C19H27N9O3S (C19 H27 N9 O3 S)

Compound Name

8-({[4-amino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]methyl}sulfanyl)-7-butyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-({[4-amino-6-(morpholin-4-yl)-135-triazin-2-yl]methyl}sulfanyl)-7-butyl-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CCCCn1c(SCc2nc(N3CCOCC3)nc(N)n2)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C19H27N9O3S/c1-4-5-6-28-13-14(25(2)19(30)26(3)15(13)29)23-18(28)32-11-12-21-16(20)24-17(22-12)27-7-9-31-10-8-27/h4-11H2,1-3H3,(H2,20,21,22,24)

InChI Key

HXWJCEZLMNFLAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036358

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

2.591

Distribution Coefficient, logD

2.590

Water Solubility, LogSw

-2.59

Polar Surface Area

104.876

Acid Dissociation Constant (pKa)

17.34

Base Dissociation Constant (pKb)

4.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.90

8012-5345 in Drug Discovery

Included in Screening Libraries

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 8012-5345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5345?
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What is the minimum amount of 8012-5345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5345
  • 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 8012-5345 available by request