Foscarnet sodium

ID: ALA4063154

Cas Number: 34156-56-4

PubChem CID: 169569

Product Number: P133387, Order Now?

Max Phase: Preclinical

Molecular Formula: CH12Na3O11P

Molecular Weight: 126.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O.O.O.O.O.O.O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3

Standard InChI Key:  ILRVASBWNRYBFD-UHFFFAOYSA-K

Molfile:  

     RDKit          2D

 16  6  0  0  0  0  0  0  0  0999 V2000
    7.3220  -13.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400  -11.7322    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    6.4758  -11.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905  -10.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012  -11.3097    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012  -12.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118  -10.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012  -10.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905  -10.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215  -10.4577    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    8.4100   -9.4318    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   10.3996   -9.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4308   -8.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116   -8.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890  -11.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770  -12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  6  5  2  0
  7  5  1  0
  8  5  1  0
  9  4  2  0
M  CHG  6   2   1   3  -1   7  -1   8  -1  10   1  11   1
M  END

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: 126.00

Molecular Weight (Monoisotopic): 125.9718

AlogP: -0.16

#Rotatable Bonds: 1

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.10

CX Basic pKa: ┄

CX LogP: -0.83

CX LogD: -7.58

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.42

Np Likeness Score: 0.92

References

1. Kharitonova MI, Denisova AO, Andronova VL, Kayushin AL, Konstantinova ID, Kotovskaya SK, Galegov GA, Charushin VN, Miroshnikov AI..  (2017)  New modified 2-aminobenzimidazole nucleosides: Synthesis and evaluation of their activity against herpes simplex virus type 1.,  27  (11): [PMID:28408228] [10.1016/j.bmcl.2017.03.100]

Source

Source(1):

• Scientific Literature