4100-3808 Screening compound: methyl 1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl]piperidine-4-carboxylate

4100-3808 Screening compound: methyl 1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl]piperidine-4-carboxylate
4100-3808 Screening compound: methyl 1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl]piperidine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3808
methyl 1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl]piperidine-4-carboxylate

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

4100-3808

Molecular Formula

C16H21N5O5 (C16 H21 N5 O5)

Compound Name

methyl 1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl]piperidine-4-carboxylate

IUPAC name

methyl 1-[2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)acetyl]piperidine-4-carboxylate

SMILES

CN(c1c(C(N2C)=O)n(CC(N(CC3)CCC3C(OC)=O)=O)cn1)C2=O

InChI

InChI=1S/C16H21N5O5/c1-18-13-12(14(23)19(2)16(18)25)21(9-17-13)8-11(22)20-6-4-10(5-7-20)15(24)26-3/h9-10H,4-8H2,1-3H3

InChI Key

QXHFXMLCKREZSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02862332

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.37

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.712

Distribution Coefficient, logD

-0.712

Water Solubility, LogSw

-0.56

Polar Surface Area

80.527

Acid Dissociation Constant (pKa)

17.97

Base Dissociation Constant (pKb)

3.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.30

4100-3808 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 4100-3808 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3808?
Check Price and Availability of 4100-3808, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4100-3808 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3808
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3808
  • 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 4100-3808 available by request