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19977-29-8 | 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-
CAS No: 19977-29-8 Catalog No: AG002CBY MDL No:
Product Description
Catalog Number:
AG002CBY
Chemical Name:
1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-
CAS Number:
19977-29-8
Molecular Formula:
C15H13BrN4O3
Molecular Weight:
377.1927
IUPAC Name:
8-bromo-1,3-dimethyl-7-phenacylpurine-2,6-dione
InChI:
InChI=1S/C15H13BrN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChI Key:
MKJGMEXOOHWBCF-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
NSC Number:
521014
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.017g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
377.198g/mol
Monoisotopic Mass:
376.017g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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