Also known as: 211427-08-6, Ins365, Up4u, Diquafosol sodium, Kpy-998, De-089

Molecular Formula

C₁₈H₂₂N₄Na₄O₂₃P₄

Molecular Weight

878.2 g/mol

InChI Key

OWTGMPPCCUSXIP-FNXFGIETSA-J

FDA UNII

X8T9SBH9LL

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;[[(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

2.1.2 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

2.1.3 InChI Key

OWTGMPPCCUSXIP-FNXFGIETSA-J

2.1.4 Canonical 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+]

2.1.5 Isomeric 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+]

2.2 Other Identifiers

2.2.1 UNII

X8T9SBH9LL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Diquafosol

2. Ins 365

3. Ins-365

4. Ins365

2.3.2 Depositor-Supplied Synonyms

1. 211427-08-6

2. Ins365

3. Up4u

4. Diquafosol Sodium

5. Kpy-998

6. De-089

7. X8t9sbh9ll

8. Diquafosol Tetrasodium Salt

9. Diquafosol Tetrasodium [usan]

10. Diquafosol Sodium (jan)

11. Tetrasodium;[[(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

12. Diquafosol Tetrasodium (usan)

13. Uridine(5')tetraphospho(5')uridine Tetrasodium Salt

14. Diquafosol (tetrasodium)

15. Diquafosol Sodium [jan]

16. Chembl1767408

17. Ins-365

18. Prolacria

19. Diquas

20. Unii-x8t9sbh9ll

21. Ins365 Ophthalmic Solution

22. U2p4

23. Ex-a6122

24. Diquafosol Tetrasodium [mart.]

25. Diquafosol Tetrasodium [who-dd]

26. Diquafosol Tetrasodium Salt [mi]

27. Ac-36639

28. D03864

29. A900791

30. P1,p4-diuridine 5'-tetraphosphate Tetrasodium Salt

31. Q27293698

32. Uridine 5'-(pentahydrogen Tetraphosphate), P'''-5'ester With Uridine, Tetrasodium Salt

33. Uridine, 5'-(pentahydrogen Tetraphosphate), P'''-5'-ester With Uridine, Tetrasodium Salt

34. Uridine, 5'-(pentahydrogen Tetraphosphate), P''' ->5'-ester With Uridine, Tetrasodium Salt

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₄Na₄O₂₃P₄
Molecular Weight	878.2 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	14
Exact Mass	877.9216081 g/mol
Monoisotopic Mass	877.9216081 g/mol
Topological Polar Surface Area	405 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1460
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

Diquafosol

Diquafosol

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