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Chemical ID: 6143481
Chemical ID:
6143481
Name [?]:
ethyl 4-bromo-2-(ethoxycarbonylmethyl)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-3-carboxylate
SMILES [?]:
CCOC(=O)CC1C(C(C(O1)n2cc(c(=O)[nH]c2=O)F)Br)C(=O)OCC
InChi [?]:
InChI=1/C15H18BrFN2O7/c1-3-24-9(20)5-8-10(14(22)25-4-2)11(16)13(26-8)19-6-7(17)12(21)18-15(19)23/h6,8,10-11,13H,3-5H2,1-2H3,(H,18,21,23)
InChi Info:
AuxInfo=1/1/N:1,26,2,25,6,13,14,7,4,8,9,15,10,22,18,21,20,17,12,5,16,23,19,3,24,11/rA:26cCCOCOCCCCCONCCCONCOFBrCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s7s10;s10;s12;d13;s14;d15;s15;s12s17;d18;s14;s9;s8;d22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18BrFN2O7 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.29191 |
Area: | 545.905 |
Solvation: | -7.35572 |
Coulombic: | -82.1727 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 0.57 |
LogP (Chemaxon): | 1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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