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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Calcium mefolinate, 26560-38-3, Calcium methyltetrahydrofolate, 9i291hq60g, Calcium;(2s)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate, 5-methyltetrahydrofolic acid calcium salt

Molecular Formula

C₂₀H₂₃CaN₇O₆

Molecular Weight

497.5 g/mol

InChI Key

VWBBRFHSPXRJQD-ZEDZUCNESA-L

FDA UNII

9I291HQ60G

1 2D Structure

Calcium Mefolinate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2S)-2-[[4-[(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-ZEDZUCNESA-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

CN1C(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

9I291HQ60G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Calcium Mefolinate

2. 26560-38-3

3. Calcium Methyltetrahydrofolate

4. 9i291hq60g

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

6. 5-methyltetrahydrofolic Acid Calcium Salt

7. Unii-9i291hq60g

8. Nsc 173328

9. Nsc-173328

10. Calcium (2s)-2-(4-(((2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioate

11. Calciumn5-methyltetrahydrofolate

12. Calcium Mefolinate [who-dd]

13. Calcium D,l-5-methyltetrahydrofolate

14. Akos015901141

15. As-75127

16. Hy-17557

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

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

19. 5-methyltetrahydrofolic Acid Calcium Salt Hydrate

20. Calcium D,l-5-methyltetrahydrofolate [usp-rs]

21. Q27272582

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

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

2.4 Create Date

2019-01-17

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	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2