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13639-54-8 | β-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate 1-(O-ethyl carbonodithioate)
CAS No: 13639-54-8 Catalog No: AG0011UH MDL No:MFCD08457771
Product Description
Catalog Number:
AG0011UH
Chemical Name:
β-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate 1-(O-ethyl carbonodithioate)
CAS Number:
13639-54-8
Molecular Formula:
C17H24O10S2
Molecular Weight:
452.4965
MDL Number:
MFCD08457771
IUPAC Name:
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
InChI:
InChI=1S/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChI Key:
GYORARISFGRNMU-LJIZCISZSA-N
SMILES:
CCOC(=S)S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
452.081g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.489g/mol
Monoisotopic Mass:
452.081g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching. | Journal of medicinal chemistry 19970314 |
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