4861-0013 Screening compound: 1,3-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione

4861-0013 Screening compound: 1,3-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione
4861-0013 Screening compound: 1,3-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4861-0013
1,3-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-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

4861-0013

Molecular Formula

C15H13N5O4 (C15 H13 N5 O4)

Compound Name

1,3-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione

IUPAC name

13-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-1H2H3H4H6H-pyrrolo[34-d]pyrimidine-24-dione

SMILES

CN(c(c(C(N1C)=O)c2)cn2/N=C/c2cccc([N+]([O-])=O)c2)C1=O

InChI

InChI=1S/C15H13N5O4/c1-17-13-9-19(8-12(13)14(21)18(2)15(17)22)16-7-10-4-3-5-11(6-10)20(23)24/h3-9H,1-2H3

InChI Key

WWIBODYWGNCJBH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448006

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.3

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.472

Distribution Coefficient, logD

1.472

Water Solubility, LogSw

-2.11

Polar Surface Area

76.431

Acid Dissociation Constant (pKa)

32.16

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

4861-0013 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 4861-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4861-0013?
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What is the minimum amount of 4861-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4861-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4861-0013
  • 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 4861-0013 available by request