disodium ethoxy(oxido)phosphinecarboxylate oxide

ID: ALA91883

Cas Number: 55920-24-6

PubChem CID: 13077914

Max Phase: Preclinical

Molecular Formula: C3H5Na2O5P

Molecular Weight: 154.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)([O-])C(=O)[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C3H7O5P.2Na/c1-2-8-9(6,7)3(4)5;;/h2H2,1H3,(H,4,5)(H,6,7);;/q;2*+1/p-2

Standard InChI Key:  HDPIQTPOVWZZLI-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 11  8  0  0  0  0  0  0  0  0999 V2000
    5.1375   -5.0417    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.3417   -4.4167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -5.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -3.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -3.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -5.9167    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  3  2  1  0
  4  2  1  0
  5  2  2  0
  6  3  1  0
  7  3  2  0
  8  2  1  0
  9  8  1  0
 10  9  1  0
M  CHG  4   1   1   4  -1   6  -1  11   1
M  END

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: 154.06

Molecular Weight (Monoisotopic): 154.0031

AlogP: 0.89

#Rotatable Bonds: 3

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.06

CX Basic pKa: ┄

CX LogP: 0.07

CX LogD: -5.46

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.59

Np Likeness Score: 0.41

References

1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G..  (1983)  Synthesis of esters of phosphonoformic acid and their antiherpes activity.,  26  (2): [PMID:6298425] [10.1021/jm00356a028]

Source

Source(1):

• Scientific Literature