CAS 27821-45-0

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Also known as: 27821-45-0, Udp disodium salt, Uridine 5'-diphosphate sodium, Uridine 5'-diphosphoric acid disodium salt, Uridine 5'-diphosphate disodium salt, Uridine-5'-diphosphoglucose disodium salt

Molecular Formula

C₉H₁₂N₂Na₂O₁₂P₂

Molecular Weight

448.12 g/mol

InChI Key

ZQKVPFKBNNAXCE-WFIJOQBCSA-L

1 2D Structure

CAS 27821-45-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate

2.1.2 InChI

InChI=1S/C9H14N2O12P2.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1

2.1.3 InChI Key

ZQKVPFKBNNAXCE-WFIJOQBCSA-L

2.1.4 Canonical SMILES

C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)[O-])O)O.[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)[O-])O)O.[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 27821-45-0

2. Udp Disodium Salt

3. Uridine 5'-diphosphate Sodium

4. Uridine 5'-diphosphoric Acid Disodium Salt

5. Uridine 5'-diphosphate Disodium Salt

6. Uridine-5'-diphosphoglucose Disodium Salt

7. Disodium;[[(2r,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] Hydrogen Phosphate

8. Disodium;[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] Hydrogen Phosphate

9. Sodium ((2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl Hydrogen Diphosphate

10. 21931-53-3

11. Udpdisodiumsalt

12. Uridine 5'-diphosphate Sodium Salt

13. Schembl1873401

14. Chembl1457622

15. Hms3263b12

16. Tox21_501205

17. Hg1373

18. Akos015893509

19. Ccg-222509

20. Lp01205

21. Ncgc00094452-01

22. Ncgc00261890-01

23. Uridine 5'-diphosphate Disodium Salt Hyd

24. As-12237

25. B7278

26. Eu-0101205

27. U 4125

28. Uridine 5a(2)-diphosphate Disodium Salt Hydrate

29. A819204

2.3 Create Date

2006-12-01

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₂Na₂O₁₂P₂
Molecular Weight	448.12 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	447.96608638 g/mol
Monoisotopic Mass	447.96608638 g/mol
Topological Polar Surface Area	218 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	665
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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