D077-0408 Screening compound: 3-[1,3-dimethyl-5-(3-nitrophenyl)-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzonitrile

D077-0408 Screening compound: 3-[1,3-dimethyl-5-(3-nitrophenyl)-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzonitrile
D077-0408 Screening compound: 3-[1,3-dimethyl-5-(3-nitrophenyl)-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D077-0408
3-[1,3-dimethyl-5-(3-nitrophenyl)-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzonitrile

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

D077-0408

Molecular Formula

C21H15N5O4 (C21 H15 N5 O4)

Compound Name

3-[1,3-dimethyl-5-(3-nitrophenyl)-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzonitrile

IUPAC name

3-[13-dimethyl-5-(3-nitrophenyl)-24-dioxo-1H2H3H4H6H-pyrrolo[34-d]pyrimidin-6-yl]benzonitrile

SMILES

CN(c(c(C(N1C)=O)c2-c3cccc([N+]([O-])=O)c3)cn2-c2cc(C#N)ccc2)C1=O

InChI

InChI=1S/C21H15N5O4/c1-23-17-12-25(15-7-3-5-13(9-15)11-22)19(18(17)20(27)24(2)21(23)28)14-6-4-8-16(10-14)26(29)30/h3-10,12H,1-2H3

InChI Key

WUZHPVOPWVWUNW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09698943

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.205

Distribution Coefficient, logD

3.205

Water Solubility, LogSw

-3.51

Polar Surface Area

83.225

Acid Dissociation Constant (pKa)

32.16

Base Dissociation Constant (pKb)

-3.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with D077-0408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D077-0408?
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What is the minimum amount of D077-0408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D077-0408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D077-0408
  • 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 D077-0408 available by request