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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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7 Drugs in Development

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Also known as: Copper bis(histidinate), 12561-67-0, Bishistidine copper(ii) salt, 9078k3mo9u, Copper, bis(l-histidinato-n,o)-, Copper histidinate

Molecular Formula

C₁₂H₁₆CuN₆O₄

Molecular Weight

371.84 g/mol

InChI Key

UUYDYUZBCIHUFZ-MDTVQASCSA-L

FDA UNII

9078K3MO9U

1 2D Structure

Copper Histidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

copper;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

2.1.2 InChI

InChI=1S/2C6H9N3O2.Cu/c2*7-5(6(10)11)1-4-2-8-3-9-4;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);/q;;+2/p-2/t2*5-;/m00./s1

2.1.3 InChI Key

UUYDYUZBCIHUFZ-MDTVQASCSA-L

2.1.4 Canonical SMILES

C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.[Cu+2]

2.1.5 Isomeric SMILES

C1=C(NC=N1)C[C@@H](C(=O)[O-])N.C1=C(NC=N1)C[C@@H](C(=O)[O-])N.[Cu+2]

2.2 Other Identifiers

2.2.1 UNII

9078K3MO9U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Copper Bis(histidinate)

2. Copper Bis(histidinate), (l,trans)-isomer

3. Copper Bis(histidinate), N,o(d)-isomer

4. Copper Bis(histidinate), N,o(l)-isomer

5. Copper Bishistidinate

6. Cu(his)2

7. Cu-his

8. Histidine, Copper(1+) Salt (1:1)

2.3.2 Depositor-Supplied Synonyms

1. Copper Bis(histidinate)

2. 12561-67-0

3. Bishistidine Copper(ii) Salt

4. 9078k3mo9u

5. Copper, Bis(l-histidinato-n,o)-

6. Copper Histidinate

7. L-histidine, Copper(2+) Salt (2:1)

8. Copper Bishistidinate

9. Cu(his)2

10. 13870-80-9

11. L-histidine, Copper Complex

12. Copper, Bis(l-histidinato)-

13. Bis(l-histidinato-n,o)copper

14. Schembl895831

15. Unii-9078k3mo9u

16. Dtxsid30154803

17. Copper, Bis(l-histidinato-n,n3,o)-

18. Copper, Bis(l-histidinato-kappan,kappao)-

19. J1.412.545k

20. Copper;(2s)-2-amino-3-(1h-imidazol-5-yl)propanoate

21. Q27271298

22. Copper, Bis(l-histidinato-.kappa.n,.kappa.o)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆CuN₆O₄
Molecular Weight	371.84 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	371.052900 g/mol
Monoisotopic Mass	371.052900 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	145
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	3