Home Aminos [[[(1S)-1-(4-Bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl] phosphonic acid tetrasodium hydrate

[[[(1S)-1-(4-Bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl] phosphonic acid tetrasodium hydrate

CAS No.:
459836-30-7
Catalog Number:
AG003CQ7
Molecular Formula:
C17H17BrN3Na2O6P
Molecular Weight:
516.1907
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Product Description
Catalog Number:
AG003CQ7
Chemical Name:
[[[(1S)-1-(4-Bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl] phosphonic acid tetrasodium hydrate
CAS Number:
459836-30-7
Molecular Formula:
C17H17BrN3Na2O6P
Molecular Weight:
516.1907
MDL Number:
MFCD16628139
IUPAC Name:
[[[(1S)-1-(4-bromophenyl)ethyl]amino]-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphonic acid
InChI:
InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17?/m0/s1
InChI Key:
XXZGNAZRWCBSBK-WFVOFKTRSA-N
SMILES:
Brc1ccc(cc1)[C@@H](NC(P(=O)([O-])[O-])c1cccc2c1[nH]c(=O)c(=O)[nH]2)C.[Na+].[Na+].O
Properties
Complexity:
622  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
453.009g/mol
Formal Charge:
0
Heavy Atom Count:
27  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
454.217g/mol
Monoisotopic Mass:
453.009g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6  
Literature
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Properties