2-Cyanoethyl diphosphate

ID: ALA2251814

PubChem CID: 46236602

Max Phase: Preclinical

Molecular Formula: C3H7NO7P2

Molecular Weight: 231.04

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C3H7NO7P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h1,3H2,(H,8,9)(H2,5,6,7)

Standard InChI Key:  ZHZWKNUKMAEFIW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   10.6020   -6.4040    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335   -5.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791   -6.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1876   -6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654   -6.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163   -6.4585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7078   -6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0478   -5.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0102   -7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946   -7.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -6.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858   -5.8479    0.0000 N   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
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
  5 12  1  0
 12 13  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251814

   2-CYANOETHYL 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: 231.04

Molecular Weight (Monoisotopic): 230.9698

AlogP: 0.13

#Rotatable Bonds: 5

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: 1.78

CX Basic pKa: ┄

CX LogP: -1.29

CX LogD: -6.32

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.45

Np Likeness Score: 0.77

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