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Cisplatin
Also known as:
Molecular Formula
C20H28N12O9PPt+
Molecular Weight
806.6  g/mol
InChI Key
BWNPJEJDQASSEO-UHFFFAOYSA-M

1 2D Structure

Cisplatin

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] phosphate;azanide;platinum(4+)
2.1.2 InChI
InChI=1S/C20H25N10O9P.2H2N.Pt/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(10(3-31)37-13)39-40(34,35)36-4-11-8(32)1-12(38-11)30-7-26-15-18(30)27-20(22)28-19(15)33;;;/h5-13,31-32H,1-4H2,(H,34,35)(H2,21,23,24)(H3,22,27,28,33);2*1H2;/q;2*-1;+4/p-1
2.1.3 InChI Key
BWNPJEJDQASSEO-UHFFFAOYSA-M
2.1.4 Canonical SMILES
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)([O-])OC4CC(OC4CO)N5C=NC6=C(N=CN=C65)N)O.[NH2-].[NH2-].[Pt+4]
2.1.5 Isomeric SMILES
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)([O-])OC4CC(OC4CO)N5C=NC6=C(N=CN=C65)N)O.[NH2-].[NH2-].[Pt+4]
2.2 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 806.6 g/mol
Molecular Formula C20H28N12O9PPt+
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count1
Exact Mass806.148777 g/mol
Monoisotopic Mass806.148777 g/mol
Topological Polar Surface Area274 A^2
Heavy Atom Count43
Formal Charge1
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4
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  • INJECTABLE;INJECTION - 0.5MG/ML
  • INJECTABLE;INJECTION - 10MG/VIAL
  • INJECTABLE;INJECTION - 1MG/ML
  • INJECTABLE;INJECTION - 50MG/VIAL
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