Cyclohexanediamine pyrophosphatoplatinum(II), (1R,2R)-

Synopsis, Chemistry

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Cyclohexanediamine pyrophosphatoplatinum(II), (1R,2R)-

Also known as: Imifoplatin [usan], 1339960-28-9, F5i3t42bxc, Pt-112, (1r,2r)-cyclohexane-1,2-diamine;[hydroxy(oxido)phosphoryl] hydrogen phosphate;platinum(2+), Unii-f5i3t42bxc

Molecular Formula

C₆H₁₆N₂O₇P₂Pt

Molecular Weight

485.23 g/mol

InChI Key

SCMHTXQHAHWVSX-BNTLRKBRSA-L

FDA UNII

F5I3T42BXC

1 2D Structure

Cyclohexanediamine pyrophosphatoplatinum(II), (1R,2R)-

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R)-cyclohexane-1,2-diamine;[hydroxy(oxido)phosphoryl] hydrogen phosphate;platinum(2+)

2.1.2 InChI

InChI=1S/C6H14N2.H4O7P2.Pt/c7-5-3-1-2-4-6(5)8;1-8(2,3)7-9(4,5)6;/h5-6H,1-4,7-8H2;(H2,1,2,3)(H2,4,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1

2.1.3 InChI Key

SCMHTXQHAHWVSX-BNTLRKBRSA-L

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

F5I3T42BXC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Imifoplatin [usan]

2. 1339960-28-9

3. F5i3t42bxc

4. Pt-112

5. (1r,2r)-cyclohexane-1,2-diamine;[hydroxy(oxido)phosphoryl] Hydrogen Phosphate;platinum(2+)

6. Unii-f5i3t42bxc

7. Imifoplatin [inn]

8. Pt 112 [who-dd]

9. Schembl15974654

10. Dtxsid30158447

11. Who 10949

12. (1r,2r)-cyclohexanediamine Pyrophosphatoplatinum(ii)

13. Q27277668

14. Cyclohexane-(1r,2r)-diamineplatinum(ii) Diphosphate

15. 1,2-cyclohexanediamine Pyrophosphatoplatinum(ii), (r,r)-

16. Dihydrogen (sp-4-2)-((1r,2r)-cyclohexane-1,2-diamine-.kappa.2n1,n2)(diphosphato(4)-.kappa.2o1,o3)platinate(2)

17. Platinate(2-), ((1r,2r)-1,2-cyclohexanediamine-.kappa.n1,.kappa.n2)(diphosphato(4-)-.kappa.o,.kappa.o'')-, Hydrogen (1:2), (sp-4-2)-

2.4 Create Date

2009-05-11

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₆N₂O₇P₂Pt
Molecular Weight	485.23 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	485.008069 g/mol
Monoisotopic Mass	485.008069 g/mol
Topological Polar Surface Area	182 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	206
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