S-sec-butyl O-methyl 2-oxooxazolidin-3-ylphosphonothioate

ID: ALA2286309

PubChem CID: 76316377

Max Phase: Preclinical

Molecular Formula: C8H16NO4PS

Molecular Weight: 253.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)SP(=O)(OC)N1CCOC1=O

Standard InChI:  InChI=1S/C8H16NO4PS/c1-4-7(2)15-14(11,12-3)9-5-6-13-8(9)10/h7H,4-6H2,1-3H3

Standard InChI Key:  WRTDGHOFHRFLSJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   10.9537  -21.9197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315  -22.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2818  -22.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717  -21.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811  -21.2198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4916  -23.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095  -22.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148  -22.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4868  -23.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712  -23.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257  -23.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980  -21.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6239  -20.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4408  -20.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891  -21.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286309

   3-[Butan-2-ylsulfanyl(methoxy)phosphoryl]-1,3-oxazolidin-2-one

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: 253.26

Molecular Weight (Monoisotopic): 253.0538

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 55.84

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: -0.31

References

1. KOYANAGI T, OKADA H, IMAI O, TOKI T, HAGA T.  (1997)  Synthesis and Pesticidal Activities of N-Phosphinoyl Heterocycles,  22  (3): [10.1584/jpestics.22.187]

Source

Source(1):

• Scientific Literature