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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
Names and Synonyms:
Ranimustine
α-D-Glucopyranoside, methyl 6-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-6-deoxy-
Methyl 6-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-6-deoxy-α-D-glucopyranoside
MCNU
Cymerin
Cymerine
Ranimustine
NSC 270516
Identifiers:
SMILES:
CO[C@H]1O[C@H](CN=C(O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
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
Key Properties
Melting Point
111 °C
CAS Common Chemistry
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 | 327.72 g/mol | CAS Common Chemistry |
| 327.721 g/mol | RDKit | |
| 327.08332759599995 g/mol | RDKit | |
| 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 |
| LogP | -1.4233999999999989 | RDKit |
| Molar Refractivity | 71.8422 | RDKit |
