methyl diisopropoxyphosphinecarboxylate oxide

ID: ALA91500

Cas Number: 59682-37-0

PubChem CID: 512111

Max Phase: Preclinical

Molecular Formula: C8H17O5P

Molecular Weight: 224.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methyl Diisopropoxyphosphinecarboxylate Oxide | 59682-37-0|Phosphinecarboxylic acid, bis(1-methylethoxy)-, methyl ester, oxide|CHEMBL91500|methyl diisopropoxyphosphinecarboxylate oxide|C8H17O5P|DTXSID90208371|methyl diisopropoxyphosphorylformate|BDBM50027577

Canonical SMILES:  COC(=O)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C8H17O5P/c1-6(2)12-14(10,8(9)11-5)13-7(3)4/h6-7H,1-5H3

Standard InChI Key:  CXUALEMNOCCUTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 13  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
    3.2125   -1.3667    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
    3.8125   -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
    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
    2.7667   -1.9667    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
    3.2125   -0.3292    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  1  1  0
  3  1  1  0
  4  1  1  0
  5  1  2  0
  6  2  2  0
  7  2  1  0
  8  3  1  0
  9  4  1  0
 10  7  1  0
 11  9  1  0
 12  9  1  0
 13  8  1  0
 14  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA91500

   METHYL DIISOPROPOXYPHOSPHINECARBOXYLATE 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: 224.19

Molecular Weight (Monoisotopic): 224.0814

AlogP: 2.80

#Rotatable Bonds: 5

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: 1.87

CX LogD: 1.87

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -0.15

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