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Nedaplatin
CAS: 95734-82-0 | C2H8N2O3Pt
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95734-82-0
Molecular Formula:
C2H8N2O3Pt
Molecular Mass:
303.18 g/mol
Names and Synonyms:
Nedaplatin
Platinum, diammine[2-(hydroxy-κO)acetato(2-)-κO]-, (SP-4-3)-
Platinum, diammine[hydroxyacetato(2-)-O1,O2]-, (SP-4-3)-
Platinum, diammine[(hydroxy-κO)acetato(2-)-κO]-, (SP-4-3)-
Acetic acid, hydroxy-, platinum complex
(SP-4-3)-Diammine[2-(hydroxy-κO)acetato(2-)-κO]platinum
254S
S 254
Nedaplatin
NSC 375101
Aqupla
Identifiers:
SMILES:
N.N.O=C([O-])C[O-].[Pt+2]
InChI:
InChI=1S/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.18 g/mol | CAS Common Chemistry |
| 303.175 g/mol | RDKit | |
| 303.018283216 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Pt+2]([O-]C1)([NH3])[NH3] | CAS Common Chemistry |
| InChI | InChI=1S/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYAVMUDJCHAASE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Nedaplatin | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.19 Ų | RDKit |
| LogP | -2.5819 | RDKit |
| Molar Refractivity | 19.9182 | RDKit |
