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Diquafosol (tetrasodium)

CAT: 0804-HY-B0606-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0606-01Size:5 mg
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Description
Diquafosol tetrasodium is a P2Y2 receptor agonist that stimulates fluid and mucin secretion on the ocular surface, as a topical treatment of dry eye disease.
CAS Number
211427-08-6
Product Name Alternative
INS365
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
P2Y Receptor
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Concentration
10mM
Purity
99.0
Solubility
DMSO : 1 mg/mL (ultrasonic) |H2O : 100 mg/mL (ultrasonic)
Smiles
O[C@H]1[C@@H](O)[C@H](N(C(N2)=O)C=CC2=O)O[C@@H]1COP(OP(OP(OP(OC[C@@H]3[C@@H](O)[C@@H](O)[C@H](N4C(NC(C=C4)=O)=O)O3)(O[Na])=O)(O[Na])=O)(O[Na])=O)(O[Na])=O
Molecular Formula
C18H22N4Na4O23P4
Molecular Weight
878.23
Precautions
H302, H315, H319, H335
References & Citations
[1]Lee JH, et al. Comparison of cytotoxicities and wound healing effects of diquafosol tetrasodium and hyaluronic acid on human corneal epithelial cells. Korean J Physiol Pharmacol. 2017 Mar;21 (2) :189-195.|[2]Fujihara T, et al. Improvement of corneal barrier function by the P2Y (2) agonist INS365 in a rat dry eye model. Invest Ophthalmol Vis Sci. 2001 Jan;42 (1) :96-100.|[3]Fujihara T, et al. INS365 suppresses loss of corneal epithelial integrity by secretion of mucin-like glycoprotein in a rabbit short-term dry eye model. J Ocul Pharmacol Ther. 2002 Aug;18 (4) :363-70.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
P2Y2 Receptor

Chemical Information

Diquafosol Tetrasodium

See also: Diquafosol (has active moiety).

CAS Number211427-08-6
PubChem CID148196
IUPAC Nametetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Molecular FormulaC18H22N4Na4O23P4
Molecular Weight878.2
Topological Polar Surface Area405
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count23
Rotatable Bond Count14
Heavy Atom Count53
Formal Charge0
Complexity1460
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1
InChIKey
OWTGMPPCCUSXIP-FNXFGIETSA-J
Chemical Structure
2D Structure
2D structure of Diquafosol Tetrasodium
CAS: 211427-08-6
CID: 148196
Formula: C18H22N4Na4O23P4
MW: 878.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight878.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count23
Rotatable Bond Count14
Exact Mass877.9216081
Monoisotopic Mass877.9216081
Topological Polar Surface Area405 Ų
Heavy Atom Count53
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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