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Chemistry

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Also known as: 250159-48-9, Miriplatin hydrate (jan), 75h6u03j2h, (1r,2r)-cyclohexane-1,2-diamine;platinum(2+);tetradecanoate;hydrate, Miriplatin hydrate [jan], Miripla (tn)
Molecular Formula
C34H70N2O5Pt
Molecular Weight
782.0  g/mol
InChI Key
LWDBMUAJGMXQAY-GSEQGPDBSA-L
FDA UNII
75H6U03J2H

Miriplatin Monohydrate
1 2D Structure

Miriplatin Monohydrate

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 Weight 782.0 g/mol
Molecular Formula C34H70N2O5Pt
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count22
Exact Mass781.493268 g/mol
Monoisotopic Mass781.493268 g/mol
Topological Polar Surface Area133 Ų
Heavy Atom Count42
Formal Charge0
Complexity212
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count5

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