sodium methyl (benzyloxy)carbonylphosphonate

ID: ALA329654

PubChem CID: 23679405

Max Phase: Preclinical

Molecular Formula: C9H10NaO5P

Molecular Weight: 230.16

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Sodium Methyl (Benzyloxy)Carbonylphosphonate | CHEMBL329654|sodium methyl (benzyloxy)carbonylphosphonate|SCHEMBL10891606|PTLYWFMPCOFHDO-UHFFFAOYSA-M|Sodium methyl benzyloxycarbonylphosphonate

Canonical SMILES:  COP(=O)([O-])C(=O)OCc1ccccc1.[Na+]

Standard InChI:  InChI=1S/C9H11O5P.Na/c1-13-15(11,12)9(10)14-7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,11,12);/q;+1/p-1

Standard InChI Key:  PTLYWFMPCOFHDO-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8167   -5.1417    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.8917   -3.7000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -4.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -3.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  2  1  0
  5  3  1  0
  6  2  2  0
  7  3  2  0
  8  2  1  0
  9  5  1  0
 10  9  1  0
 11  8  1  0
 12 10  2  0
 13 10  1  0
 14 13  2  0
 15 12  1  0
 16 15  2  0
 14 16  1  0
M  CHG  2   1   1   4  -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: 230.16

Molecular Weight (Monoisotopic): 230.0344

AlogP: 2.15

#Rotatable Bonds: 4

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.03

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: -0.78

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -0.08

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