L-ascorbyl-2-phosphate magnesium

ID: ALA1923953

Cas Number: 84309-23-9

PubChem CID: 54679072

Product Number: S160999B, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H7MgO9P

Molecular Weight: 256.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])[O-].[Mg+2]

Standard InChI:  InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1

Standard InChI Key:  ACFGRWJEQJVZTM-LEJBHHMKSA-L

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
   16.7832  -22.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2690  -21.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0148  -20.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3031  -20.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3075  -19.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893  -20.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5850  -21.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6841  -20.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3512  -20.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1375  -20.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0942  -21.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2407  -22.9798    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9911  -23.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5764  -22.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016  -23.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4879  -22.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4275  -21.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8263  -25.0910    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 11  2  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
 11 14  1  0
  3 17  1  6
M  CHG  3  15  -1  16  -1  18   2
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: 256.10

Molecular Weight (Monoisotopic): 255.9984

AlogP: -1.86

#Rotatable Bonds: 4

Polar Surface Area: 153.75

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.81

CX Basic pKa: ┄

CX LogP: -2.57

CX LogD: -9.28

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.29

Np Likeness Score: 2.34

References

1. Kato E, Sasaki Y, Takahashi N..  (2011)  Sodium dl-α-tocopheryl-6-O-phosphate inhibits PGE₂ production in keratinocytes induced by UVB, IL-1β and peroxidants.,  19  (21): [PMID:21945458] [10.1016/j.bmc.2011.08.067]

Source

Source(1):

• Scientific Literature