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Chemical ID: 4946732
Chemical ID:
4946732
Name [?]:
[4-fluoro-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl butanoate
SMILES [?]:
CCCC(=O)OCC1C(C(C(O1)n2cc(c(=O)[nH]c2=O)F)F)O
InChi [?]:
InChI=1/C13H16F2N2O6/c1-2-3-8(18)22-5-7-10(19)9(15)12(23-7)17-4-6(14)11(20)16-13(17)21/h4,7,9-10,12,19H,2-3,5H2,1H3,(H,16,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,3,14,7,15,8,4,10,9,16,11,19,21,22,18,13,5,23,17,20,6,12/rA:23cCCCCOOCCCCCONCCCONCOFFO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s8s11;s11;s13;d14;s15;d16;s16;s13s18;d19;s15;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16F2N2O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.00605 |
Area: | 509.985 |
Solvation: | -9.74359 |
Coulombic: | -85.8065 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.273 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.16 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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