Cyanomethyl diphosphate

ID: ALA2251813

PubChem CID: 46236601

Max Phase: Preclinical

Molecular Formula: C2H5NO7P2

Molecular Weight: 217.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCOP(=O)(O)OP(=O)(O)O

Standard InChI:  InChI=1S/C2H5NO7P2/c3-1-2-9-12(7,8)10-11(4,5)6/h2H2,(H,7,8)(H2,4,5,6)

Standard InChI Key:  BOMYLACKMKPNJD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6435   -6.0903    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -5.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -6.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -6.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -6.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -6.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -6.1448    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493   -6.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -5.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -6.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -6.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
  1 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251813

   CYANOMETHYL DIPHOSPHATE

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: 217.01

Molecular Weight (Monoisotopic): 216.9541

AlogP: -0.26

#Rotatable Bonds: 4

Polar Surface Area: 137.08

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.73

CX Basic pKa: ┄

CX LogP: -1.53

CX LogD: -6.56

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.55

Np Likeness Score: 0.56

References

1. Wang K, Wang W, No JH, Zhang Y, Zhang Y, Oldfield E..  (2010)  Inhibition of the Fe(4)S(4)-cluster-containing protein IspH (LytB): electron paramagnetic resonance, metallacycles, and mechanisms.,  132  (19): [PMID:20426416] [10.1021/ja909664j]

Source

Source(1):

• Scientific Literature