1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R)-cyclohexane-1,2-diamine;platinum(2+);tetradecanoate;hydrate

2.1.2 InChI

InChI=1S/2C14H28O2.C6H14N2.H2O.Pt/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-5-3-1-2-4-6(5)8;;/h2*2-13H2,1H3,(H,15,16);5-6H,1-4,7-8H2;1H2;/q;;;;+2/p-2/t;;5-,6-;;/m..1../s1

2.1.3 InChI Key

LWDBMUAJGMXQAY-GSEQGPDBSA-L

2.1.4 Canonical SMILES

CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].C1CCC(C(C1)N)N.O.[Pt+2]

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].C1CC[C@H]([C@@H](C1)N)N.O.[Pt+2]

2.2 Other Identifiers

2.2.1 UNII

75H6U03J2H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 250159-48-9

2. Miriplatin Hydrate (jan)

3. 75h6u03j2h

4. (1r,2r)-cyclohexane-1,2-diamine;platinum(2+);tetradecanoate;hydrate

5. Miriplatin Hydrate [jan]

6. Miripla (tn)

7. Unii-75h6u03j2h

8. Miriplatin Hydrate [mi]

9. Dtxsid50179715

10. D06294

11. Q27266387

12. Platinum, ((1r,2r)-1,2-cyclohexanediamine-.kappa.n,.kappa.n')bis(tetradecanoato-.kappa.o)-, Monohydrate, (sp-4-2)-

2.4 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₇₀N₂O₅Pt
Molecular Weight	782.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	22
Exact Mass	781.493268 g/mol
Monoisotopic Mass	781.493268 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	212
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	5

Miriplatin Monohydrate

Miriplatin Monohydrate

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