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Molecule
Ranimustine
CAS: 58994-96-0 · C10H18ClN3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58994-96-0
- Molecular Formula
- C10H18ClN3O7
- Molecular Mass
- 327.72 g/mol
Identifiers
CAS Registry Number
58994-96-0
SMILES
CO[C@H]1O[C@H](CN=C(O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
AHHFEZNOXOZZQA-ZEBDFXRSSA-N
InChI
InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1
Names and Synonyms
- Ranimustine Common Name
- α-D-Glucopyranoside, methyl 6-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-6-deoxy- Synonym
- Methyl 6-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-6-deoxy-α-D-glucopyranoside Synonym
- MCNU Synonym
- Cymerin Synonym
- Cymerine Synonym
- Ranimustine Synonym
- NSC 270516 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.72 g/mol | CAS Common Chemistry |
| 327.721 g/mol | RDKit | |
| 327.718 g/mol | chempirical lib | |
| Canonical SMILES | O=NN(C(=O)NCC1OC(OC)C(O)C(O)C1O)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AHHFEZNOXOZZQA-ZEBDFXRSSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | Ranimustine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 144.41 Ų | RDKit |
| 144.18 Ų | chempirical lib | |
| LogP | -1.4233999999999989 | RDKit |
| -1.4234 | RDKit | |
| Molar Refractivity | 71.8422 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 327.08332759599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 327.72 g/mol. Edit any field — others recompute live.
