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[(2R,3S,5R)-2-(acetyloxymethyl)-5-[5-(2-bromoethenyl)-2,,4-dioxopyrim

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摘 要: [(2R,3S,5R)-2-(acetyloxymethyl)-5-[5-(2-bromoethenyl)-2,,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate,Canonical SMILES: CC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C=CBr)OC(=O)C,Isomeric SMILES: CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C=CBr)OC(=O)C,In
[Synonyms]

[Structure]
 [(2R,3S,5R)-2-(acetyloxymethyl)-5-[5-(2-bromoethenyl)-2,,4-dioxopyrim

[ Properties Computed from Structure]
Molecular Weight417.20868 [g/mol]
Molecular FormulaC15H17BrN2O7
XLogP0.9
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count3
Exact Mass416.021914
MonoIsotopic Mass416.021914
Topological Polar Surface Area111
Heavy Atom Count25
Formal Charge0
Complexity646
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(2R,3S,5R)-2-(acetyloxymethyl)-5-[5-(2-bromoethenyl)-2,
4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
Canonical SMILES: CC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C=CBr)OC(=O)C
Isomeric SMILES: CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C=CBr)OC(=O)C
InChI: InChI=1/C15H17BrN2O7/c1-8(19)23-7-12-11(24-9(2)20)5-13(25-12)18-6-10(3-
4-16)14(21)17-15(18)22/h3-4,6,11-13H,5,7H2,1-2H3,(H,17,21,22)/t11-,12+,
13+/m0/s1/f/h17H

 
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