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Molecule
Evofosfamide
CAS: 918633-87-1 · C9H16Br2N5O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 918633-87-1
- Molecular Formula
- C9H16Br2N5O4P
- Molecular Mass
- 449.04 g/mol
Identifiers
CAS Registry Number
918633-87-1
SMILES
Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
InChI Key
UGJWRPJDTDGERK-UHFFFAOYSA-N
InChI
InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)
Names and Synonyms
- Evofosfamide Synonym
- Phosphorodiamidic acid, N,N′-bis(2-bromoethyl)-, (1-methyl-2-nitro-1H-imidazol-5-yl)methyl ester Synonym
- (1-Methyl-2-nitro-1H-imidazol-5-yl)methyl N,N′-bis(2-bromoethyl)phosphorodiamidate Synonym
- TH 302 Synonym
- Evofosfamide Synonym
- 2-Bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.04 g/mol | CAS Common Chemistry |
| 449.04000000000013 g/mol | RDKit | |
| 450.048 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Evofosfamide | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=NC=C(N1C)COP(=O)(NCCBr)NCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19) | CAS Common Chemistry |
| InChI Key | InChIKey=UGJWRPJDTDGERK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (1-Methyl-2-nitro-1H-imidazol-5-yl)methyl N,N′-bis(2-bromoethyl)phosphorodiamidate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.32000000000002 Ų | RDKit |
| 111.32 Ų | RDKit | |
| LogP | 1.9219999999999997 | RDKit |
| 1.922 | RDKit | |
| 1.77 | chempirical lib | |
| Molar Refractivity | 85.85130000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 446.93066482200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
External Resources
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MW = 449.04 g/mol. Edit any field — others recompute live.
