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Chemical ID: 4946595
Chemical ID:
4946595
Name [?]:
[5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl butanoate
SMILES [?]:
CCCC(=O)OCC1C(CC(O1)n2cc(c(=O)[nH]c2=O)F)O
InChi [?]:
InChI=1/C13H17FN2O6/c1-2-3-11(18)21-6-9-8(17)4-10(22-9)16-5-7(14)12(19)15-13(16)20/h5,8-10,17H,2-4,6H2,1H3,(H,15,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,10,14,7,15,9,8,11,4,16,19,21,18,13,22,5,17,20,6,12/rA:22cCCCCOOCCCCCONCCCONCOFO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s8s11;s11;s13;d14;s15;d16;s16;s13s18;d19;s15;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17FN2O6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.16561 |
Area: | 504.956 |
Solvation: | -7.45828 |
Coulombic: | -82.6069 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.282 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.3 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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