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Diquafosol Tetrasodium

CAT: 0957-S6592-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-S6592-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
211427-08-6
Synonyms
INS-365
Target
P2 Receptor
Applications
Neuronal Signaling
Smiles
C1=CN (C (=O) NC1=O) C2C (C (C (O2) COP (=O) ([O-]) OP (=O) ([O-]) OP (=O) ([O-]) OP (=O) ([O-]) OCC3C (C (C (O3) N4C=CC (=O) NC4=O) O) O) O) O.[Na+].[Na+].[Na+].[Na+]
Molecular Formula
C18H22N4Na4O23P4
Additionnal Information
Diquafosol Tetrasodium (INS-365), a P2Y2 receptor agonist, is a pharmaceutical drug for the treatment of dry eye disease.
Storage Conditions
3 years -20°C powder

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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Alternative Products

CatalogName
GTR19167621-01Diquafosol tetrasodium
OR1022850-01Diquafosol (Tetrasodium)
AR-D07268-01Diquafosol-13C10 Tetrasodium Salt
AR-D01979-01Diquafosol
RM-D170601-01Diquafosol Impurity A
RM-D170600-01Diquafosol Sodium
010844Diquafosol, Sodium Salt
RM-D170673-01Diquafosol Impurity 47
RM-D170647-01Diquafosol Impurity 21
RM-D170635-01Diquafosol Impurity 9

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