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ACTIVE PHARMA INGREDIENTS

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Also known as: Mepifylline, Mepyramine theophylline acetate, 57383-74-1, 20hd67185n, 7h-purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with n-((4-methoxyphenyl)methyl)-n',n'-dimethyl-n-2-pyridinyl-1,2-ethanediamine (1:1), Mepiphylline

Molecular Formula

C₂₆H₃₃N₇O₅

Molecular Weight

523.6 g/mol

InChI Key

TXBZJCTVHPHWPH-UHFFFAOYSA-N

FDA UNII

20HD67185N

1 2D Structure

Mepifiline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

2.1.2 InChI

InChI=1S/C17H23N3O.C9H10N4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4-11H,12-14H2,1-3H3;4H,3H2,1-2H3,(H,14,15)

2.1.3 InChI Key

TXBZJCTVHPHWPH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2

2.2 Other Identifiers

2.2.1 UNII

20HD67185N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Fluidasa

2. Ma 27.110

3. Made 27.110

4. Mepiphylline

5. Mepyramine 7-theophyllineacetate

6. Mepyramine-theophylline-acetate

2.3.2 Depositor-Supplied Synonyms

1. Mepifylline

2. Mepyramine Theophylline Acetate

3. 57383-74-1

4. 20hd67185n

5. 7h-purine-7-acetic Acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, Compd. With N-((4-methoxyphenyl)methyl)-n',n'-dimethyl-n-2-pyridinyl-1,2-ethanediamine (1:1)

6. Mepiphylline

7. Einecs 260-716-6

8. Mepyramine 7-theophyllineacetate

9. Unii-20hd67185n

10. Fluidasa (tn)

11. Mepyramine Theophyllineacetate

12. Mepiphylline [who-dd]

13. Schembl11824343

14. Dtxsid60205978

15. Made-27110

16. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetic Acid,compound With N-(p-methoxybenzyl)-n',n'-dimethyl-n-(2-pyridyl)eth Ane-1,2-diamine (1:1)

17. D08184

18. Q27253461

19. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetic Acid N-(p-methoxybenzyl)-n',n'-dimethyl-n-(2-pyridyl)ethane-1,2-diamine

20. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic Acid;n'-[(4-methoxyphenyl)methyl]-n,n-dimethyl-n'-pyridin-2-ylethane-1,2-diamine

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₃N₇O₅
Molecular Weight	523.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	523.25431718 g/mol
Monoisotopic Mass	523.25431718 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	662
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2