CAS 151533-22-1

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Also known as: 151533-22-1, Calcium levomefolate, Bodyfolin, Metafolin, Nutrifolin, Levomefolinate calcium

Molecular Formula

C₂₀H₂₃CaN₇O₆

Molecular Weight

497.5 g/mol

InChI Key

VWBBRFHSPXRJQD-QNTKWALQSA-L

FDA UNII

A9R10K3F2F

1 2D Structure

CAS 151533-22-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

2.1.2 InChI

InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1

2.1.3 InChI Key

VWBBRFHSPXRJQD-QNTKWALQSA-L

2.1.4 Canonical SMILES

CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]

2.1.5 Isomeric SMILES

CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

A9R10K3F2F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Metafolin

2. N-(4-(((2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-l-glutamic Acid Calcium Salt

3. Safyral

2.3.2 Depositor-Supplied Synonyms

1. 151533-22-1

2. Calcium Levomefolate

3. Bodyfolin

4. Metafolin

5. Nutrifolin

6. Levomefolinate Calcium

7. Lmca

8. L-methylfolate Calcium

9. Extrafolate-s

10. Levomefolate (calcium)

11. Deplin

12. Levomefolate Calcium [usan]

13. L-5-mthf-ca

14. L-methylfolate-calcium

15. Calcium L-5-methyltetrahydrofolate

16. Lmc-a

17. L-5-methyl Tetrahydrofolic

18. Bay86-7660

19. Bay 86-7660

20. L-5-methyltetrahydrofolate Calcium

21. A9r10k3f2f

22. (s)-2-(4-((((s)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic Acid, Calcium Salt

23. Metafolin (tn)

24. (6s)-5-methyltetrahydrofolic Acid Calcium Salt

25. Levomefolate Calcium (usan)

26. Calcium;(2s)-2-[[4-[[(6s)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

27. L-5-methyletrahydrofolate Calcium

28. Calcium N-(4-((((6s)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-l-glutamate

29. Unii-a9r10k3f2f

30. Calcium L-methylfolate

31. Ndi 638 [fdms]

32. Chembl1615371

33. Ndi 638

34. Chebi:189695

35. Calcium;(2s)-2-[[4-[[(6s)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

36. Levomefolate Calcium [vandf]

37. Calcium Levomefolate [mart.]

38. Mfcd18642975

39. Calcium Levomefolate [who-dd]

40. Akos025117256

41. Akos025402270

42. Ac-7457

43. Cs-1066

44. Gs-6017

45. Hy-17383

46. Levomefolate Calcium [orange Book]

47. N-(4-(((2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-l-glutamic Acid Calcium Salt

48. Beyaz Component Levomefolate Calcium

49. Safyral Component Levomefolate Calcium

50. Levomefolate Calcium Component Of Beyaz

51. D09354

52. Calcium L-5-methyltetrahydrofolate [dsc]

53. Levomefolate Calcium Component Of Safyral

54. L-5-methyltetrahydrofolic Acid, Calcium Salt

55. Q27273818

56. 6(s)-5-methyltetrahydrofolic Acid, Calcium Salt [ndi]

57. (s)-2-(4-((((s)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioicacid,calciumsalt

58. 129025-21-4

59. Calcium (2s)-2-[4-({[(6s)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzamido]pentanedioate

60. Calcium (2s)-2-{[4-({[(6s)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate

61. Calcium (4-((((s)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-l-glutamate

62. L-glutamic Acid, N-(4-((((6s)-2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, Calcium Salt (1:1)

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃CaN₇O₆
Molecular Weight	497.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	497.1335723 g/mol
Monoisotopic Mass	497.1335723 g/mol
Topological Polar Surface Area	204 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	854
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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