Pent-4-ynyl diphosphate

ID: ALA2251811

Cas Number: 1227924-61-9

PubChem CID: 46236599

Max Phase: Preclinical

Molecular Formula: C5H10O7P2

Molecular Weight: 244.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCCCOP(=O)(O)OP(=O)(O)O

Standard InChI:  InChI=1S/C5H10O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h1H,3-5H2,(H,9,10)(H2,6,7,8)

Standard InChI Key:  MAMOYRXKVYWSPW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
   18.6831   -1.6989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.7146   -0.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602   -2.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2687   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5465   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3745   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0975   -1.7534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7889   -2.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1289   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0913   -2.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   -2.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1318   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4061   -2.3415    0.0000 C   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  1  0
 13 14  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251811

   PENT-4-YNYL 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: 244.08

Molecular Weight (Monoisotopic): 243.9902

AlogP: 0.63

#Rotatable Bonds: 6

Polar Surface Area: 113.29

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.78

CX Basic pKa: ┄

CX LogP: -0.10

CX LogD: -5.14

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.36

Np Likeness Score: 1.13

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