methyl dibutoxyphosphinecarboxylate oxide

ID: ALA90437

Cas Number: 72304-81-5

PubChem CID: 512112

Max Phase: Preclinical

Molecular Formula: C10H21O5P

Molecular Weight: 252.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methyl Dibutoxyphosphinecarboxylate Oxide | Phosphinecarboxylic acid, dibutoxy-, methyl ester, oxide|72304-81-5|CHEMBL90437|methyl dibutoxyphosphinecarboxylate oxide|methyl dibutoxyphosphorylformate|SCHEMBL2240082|DTXSID70222636|HEGJQRZSAFDZAW-UHFFFAOYSA-N|di-n-butyl methoxycarbonylphosphonate|BDBM50027569

Canonical SMILES:  CCCCOP(=O)(OCCCC)C(=O)OC

Standard InChI:  InChI=1S/C10H21O5P/c1-4-6-8-14-16(12,10(11)13-3)15-9-7-5-2/h4-9H2,1-3H3

Standard InChI Key:  HEGJQRZSAFDZAW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.8125   -1.3667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -1.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  2  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  6  1  0
  9  5  1  0
 10  7  1  0
 11  9  1  0
 12  8  1  0
 13 11  1  0
 14 12  1  0
 15 14  1  0
 16 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA90437

   METHYL DIBUTOXYPHOSPHINECARBOXYLATE OXIDE

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: 252.25

Molecular Weight (Monoisotopic): 252.1127

AlogP: 3.58

#Rotatable Bonds: 9

Polar Surface Area: 61.83

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.46

Np Likeness Score: 0.09

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