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126118-58-9 | 1H-Purine-2,6-dione, 7-butyl-3,7,8,9-tetrahydro-3-methyl-8-thioxo-
CAS No: 126118-58-9 Catalog No: AG000RN8 MDL No:
Product Description
Catalog Number:
AG000RN8
Chemical Name:
1H-Purine-2,6-dione, 7-butyl-3,7,8,9-tetrahydro-3-methyl-8-thioxo-
CAS Number:
126118-58-9
Molecular Formula:
C10H14N4O2S
Molecular Weight:
254.3088
IUPAC Name:
7-butyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
InChI:
InChI=1S/C10H14N4O2S/c1-3-4-5-14-6-7(11-10(14)17)13(2)9(16)12-8(6)15/h3-5H2,1-2H3,(H,11,17)(H,12,15,16)
InChI Key:
CYBXNOJEDSXTOI-UHFFFAOYSA-N
SMILES:
CCCCn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.308g/mol
Monoisotopic Mass:
254.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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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