disodium ethoxycarbonylphosphonate

ID: ALA92306

Cas Number: 72305-00-1

PubChem CID: 73185

Max Phase: Preclinical

Molecular Formula: C3H5Na2O5P

Molecular Weight: 154.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C3H7O5P.2Na/c1-2-8-3(4)9(5,6)7;;/h2H2,1H3,(H2,5,6,7);;/q;2*+1/p-2

Standard InChI Key:  IFRKJDWGEICRTI-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 11  8  0  0  0  0  0  0  0  0999 V2000
    0.0917   -4.6167    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.0417   -4.5667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -5.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -4.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -5.9417    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  1  0
  6  2  2  0
  7  3  2  0
  8  3  1  0
  9  8  1  0
 10  9  1  0
M  CHG  4   1   1   4  -1   5  -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: 0.32

#Rotatable Bonds: 2

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: -0.13

CX Basic pKa: ┄

CX LogP: -0.40

CX LogD: -4.75

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.56

Np Likeness Score: 0.18

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