5-(1-(hydroxyamino)ethylidene)pyrimidine-2,4(3H,5H)-dione

ID: ALA3779899

Cas Number: 1905453-18-0(Water)

PubChem CID: 135468142

Product Number: N580455, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H7N3O3

Molecular Weight: 169.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(NO)=C1\C=NC(=O)NC1=O

Standard InChI:  InChI=1S/C6H7N3O3/c1-3(9-12)4-2-7-6(11)8-5(4)10/h2,9,12H,1H3,(H,8,10,11)/b4-3-

Standard InChI Key:  IXSSYZRLNVZFMP-ARJAWSKDSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  2  0
  4  8  2  0
  1  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3779899

   NSC232003

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 169.14

Molecular Weight (Monoisotopic): 169.0487

AlogP: -0.44

#Rotatable Bonds: 1

Polar Surface Area: 90.79

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.36

CX Basic pKa: ┄

CX LogP: -1.66

CX LogD: -2.68

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.37

Np Likeness Score: 0.25

References

1. Myrianthopoulos V, Cartron PF, Liutkevičiūtė Z, Klimašauskas S, Matulis D, Bronner C, Martinet N, Mikros E..  (2016)  Tandem virtual screening targeting the SRA domain of UHRF1 identifies a novel chemical tool modulating DNA methylation.,  114  [PMID:27049577] [10.1016/j.ejmech.2016.02.043]

Source

Source(1):

• Scientific Literature