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87190-76-9 | [(2S,3S,5R)-3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CAS No: 87190-76-9 Catalog No: AG004SKV MDL No:
Product Description
Catalog Number:
AG004SKV
Chemical Name:
[(2S,3S,5R)-3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CAS Number:
87190-76-9
Molecular Formula:
C13H14N8O4
Molecular Weight:
346.3015
IUPAC Name:
[(2S,3S,5R)-3-azido-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
InChI:
InChI=1S/C13H14N8O4/c1-8(22)24-5-10-9(18-19-14)4-12(25-10)20-3-2-11(17-13(20)23)21-7-15-6-16-21/h2-3,6-7,9-10,12H,4-5H2,1H3/t9-,10+,12+/m0/s1
InChI Key:
SGSTZVCBHMEELE-HOSYDEDBSA-N
SMILES:
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1COC(=O)C)n1ccc(nc1=O)n1cncn1
Properties
Complexity:
658
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
346.114g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.307g/mol
Monoisotopic Mass:
346.114g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching. | Journal of medicinal chemistry 19970314 |
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