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Molecule
Nedaplatin
CAS: 95734-82-0 · C2H8N2O3Pt
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95734-82-0
- Molecular Formula
- C2H8N2O3Pt
- Molecular Mass
- 303.18 g/mol
Identifiers
CAS Registry Number
95734-82-0
SMILES
N.N.O=C([O-])C[O-].[Pt+2]
InChI Key
GYAVMUDJCHAASE-UHFFFAOYSA-M
InChI
InChI=1S/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1
Names and Synonyms
- Nedaplatin Common Name
- Platinum, diammine[2-(hydroxy-κO)acetato(2-)-κO]-, (SP-4-3)- Synonym
- Platinum, diammine[hydroxyacetato(2-)-O1,O2]-, (SP-4-3)- Synonym
- Platinum, diammine[(hydroxy-κO)acetato(2-)-κO]-, (SP-4-3)- Synonym
- Acetic acid, hydroxy-, platinum complex Synonym
- (SP-4-3)-Diammine[2-(hydroxy-κO)acetato(2-)-κO]platinum Synonym
- 254S Synonym
- S 254 Synonym
- Nedaplatin Synonym
- NSC 375101 Synonym
- Aqupla Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.18 g/mol | CAS Common Chemistry |
| 303.175 g/mol | RDKit | |
| 307.213 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 303.018283216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 303.18 g/mol. Edit any field — others recompute live.
