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93703-24-3 | 8-Bromo-3-methyl-xanthine
CAS No: 93703-24-3 Catalog No: AG0038J3 MDL No:MFCD00462528
Product Description
Catalog Number:
AG0038J3
Chemical Name:
8-Bromo-3-methyl-xanthine
CAS Number:
93703-24-3
Molecular Formula:
C6H5BrN4O2
Molecular Weight:
245.0335
MDL Number:
MFCD00462528
IUPAC Name:
8-bromo-3-methyl-7H-purine-2,6-dione
InChI:
InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChI Key:
QTEQVEJOXGBDGI-UHFFFAOYSA-N
SMILES:
Brc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.96g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
245.036g/mol
Monoisotopic Mass:
243.96g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
78.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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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