4489-3058 Screening compound: 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)({3-[(4-nitrophenyl)methoxy]phenyl})methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

4489-3058 Screening compound: 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)({3-[(4-nitrophenyl)methoxy]phenyl})methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
4489-3058 Screening compound: 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)({3-[(4-nitrophenyl)methoxy]phenyl})methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-3058
5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)({3-[(4-nitrophenyl)methoxy]phenyl})methyl]-2-sulfanylidene-1,3-diazinane-4,6-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

4489-3058

Molecular Formula

C22H17N5O7S2 (C22 H17 N5 O7 S2)

Compound Name

5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)({3-[(4-nitrophenyl)methoxy]phenyl})methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-[(46-dioxo-2-sulfanylidene-13-diazinan-5-yl)({3-[(4-nitrophenyl)methoxy]phenyl})methyl]-2-sulfanylidene-13-diazinane-46-dione

SMILES

[O-][N+](c1ccc(COc2cccc(C(C(C(NC(N3)=S)=O)C3=O)C(C(NC(N3)=S)=O)C3=O)c2)cc1)=O

InChI

InChI=1S/C22H17N5O7S2/c28-17-15(18(29)24-21(35)23-17)14(16-19(30)25-22(36)26-20(16)31)11-2-1-3-13(8-11)34-9-10-4-6-12(7-5-10)27(32)33/h1-8,14-16H,9H2,(H2,23,24,28,29,35)(H2,25,26,30,31,36)

InChI Key

CIWDOMQDXGPUOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02614955

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.54

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

1.237

Distribution Coefficient, logD

-6.094

Water Solubility, LogSw

-2.59

Polar Surface Area

139.622

Acid Dissociation Constant (pKa)

0.07

Base Dissociation Constant (pKb)

-10.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.18

References: we are preparing a list of scientific research reports with 4489-3058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-3058?
Check Price and Availability of 4489-3058, 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 4489-3058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-3058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-3058
  • 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 4489-3058 available by request