2516-5013 Screening compound: ethyl 2-[(7-heptyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanoate

2516-5013 Screening compound: ethyl 2-[(7-heptyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanoate
2516-5013 Screening compound: ethyl 2-[(7-heptyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2516-5013
ethyl 2-[(7-heptyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanoate

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

2516-5013

Molecular Formula

C18H28N4O4S (C18 H28 N4 O4 S)

Compound Name

ethyl 2-[(7-heptyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanoate

IUPAC name

ethyl 2-[(7-heptyl-3-methyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl)sulfanyl]propanoate

SMILES

CCCCCCCn1c(SC(C)C(OCC)=O)nc(N(C)C(N2)=O)c1C2=O

InChI

InChI=1S/C18H28N4O4S/c1-5-7-8-9-10-11-22-13-14(21(4)17(25)20-15(13)23)19-18(22)27-12(3)16(24)26-6-2/h12H,5-11H2,1-4H3,(H,20,23,25)/t12-/m0/s1

InChI Key

GXIWWWSSCSOFAD-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD01185930

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.573

Distribution Coefficient, logD

4.572

Water Solubility, LogSw

-4.14

Polar Surface Area

73.204

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

2.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

2516-5013 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 2516-5013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2516-5013?
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What is the minimum amount of 2516-5013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2516-5013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2516-5013
  • 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 2516-5013 available by request