chempirical

Evofosfamide

C9H16Br2N5O4PCAS 918633-87-1449.04 g/mol

Open in Covalent MOL file
NOPOHNBrNHBrNN+OO−
Alkyl halideNitro

Properties

Molecular formula
C9H16Br2N5O4P
Molar mass
449.04 g/mol
Exact mass
446.9307 Da
logP
1.92Crippen estimate
Polar surface area
111.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
10

Identifiers

CAS number
918633-87-1
SMILES
Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
InChIKey
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)

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Names and synonyms

4 names
  • Phosphorodiamidic acid, N,N′-bis(2-bromoethyl)-, (1-methyl-2-nitro-1H-imidazol-5-yl)methyl ester
  • (1-Methyl-2-nitro-1H-imidazol-5-yl)methyl N,N′-bis(2-bromoethyl)phosphorodiamidate
  • TH 302
  • 2-Bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine

Work with Evofosfamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ronidazole7681-76-732 % similar 2-Hydroxymethyl-1-methyl-5-nitroimidazole936-05-032 % similar Dimetridazole551-92-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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