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Chemistry

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Also known as: Cymelarsan, Immiticide, Cymelarsen, 89141-50-4, Melarsomine (dihydrochloride), 9cva716q71

Molecular Formula

C₁₃H₂₃AsCl₂N₈S₂

Molecular Weight

501.3 g/mol

InChI Key

WMZUMAJTJUZEKQ-UHFFFAOYSA-N

FDA UNII

9CVA716Q71

1 2D Structure

Cymelarsan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-N-[4-[bis(2-aminoethylsulfanyl)arsanyl]phenyl]-1,3,5-triazine-2,4,6-triamine;dihydrochloride

2.1.2 InChI

InChI=1S/C13H21AsN8S2.2ClH/c15-5-7-23-14(24-8-6-16)9-1-3-10(4-2-9)19-13-21-11(17)20-12(18)22-13;;/h1-4H,5-8,15-16H2,(H5,17,18,19,20,21,22);2*1H

2.1.3 InChI Key

WMZUMAJTJUZEKQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](SCCN)SCCN.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

9CVA716Q71

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Immiticide

2. Melarsomine

3. Rm 340

4. Rm-340

2.3.2 Depositor-Supplied Synonyms

1. Cymelarsan

2. Immiticide

3. Cymelarsen

4. 89141-50-4

5. Melarsomine (dihydrochloride)

6. 9cva716q71

7. 2-n-[4-[bis(2-aminoethylsulfanyl)arsanyl]phenyl]-1,3,5-triazine-2,4,6-triamine;dihydrochloride

8. Melcy

9. Bis(2-aminoethyl) P-((4,6-diamino-s-triazin-2-yl)amino)dithiobenzenearsonite Dihydrochloride

10. Mel Cy

11. Arsonodithious Acid, As-(4-((4,6-diamino-1,3,5-triazin-2-yl)amino)phenyl)-, Bis(2-aminoethyl) Ester, Hydrochloride (1:2)

12. N2-(4-(bis(2-aminoethylsulfanyl)arsanyl)phenyl)-1,3,5-triazine-2,4,6-triamine Dihydrochloride

13. Melaminylthioarsenite

14. Rm 110

15. Rm-110

16. Melarsenoxide Cysteamine

17. Schembl526148

18. Unii-9cva716q71

19. Chembl3215666

20. Dtxsid90237545

21. Rm110

22. Hy-138502a

23. Melarsomine Dihydrochloride [mi]

24. Arsonodithious Acid, (4-((4,6-diamino-1,3,5-triazin-2-yl)amino)phenyl)-, Bis(2-aminoethyl) Ester, Dihydrochloride

25. Cs-0148514

26. Melarsomine Dihydrochloride [green Book]

27. Q27272369

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₃AsCl₂N₈S₂
Molecular Weight	501.3 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	500.008010 g/mol
Monoisotopic Mass	500.008010 g/mol
Topological Polar Surface Area	205 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	330
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	3