[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate

C19H27FN2O7 — CID 13022654

IUPAC[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCC
InChIInChI=1S/C19H27FN2O7/c1-3-5-7-16(23)27-11-14-13(29-17(24)8-6-4-2)9-15(28-14)22-10-12(20)18(25)21-19(22)26/h10,13-15H,3-9,11H2,1-2H3,(H,21,25,26)/t13-,14+,15+/m0/s1
InChIKeyWKOCBSKQJVQFNA-RRFJBIMHSA-N
MW414.43 g/mol
LogP1.80
Rot. Bonds10

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate (PubChem CID 13022654) has the molecular formula C19H27FN2O7 and a molecular weight of 414.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
PubChem CID13022654
Molecular FormulaC19H27FN2O7
Molecular Weight414.43 g/mol
Exact Mass414.18
IUPAC Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCC
InChIInChI=1S/C19H27FN2O7/c1-3-5-7-16(23)27-11-14-13(29-17(24)8-6-4-2)9-15(28-14)22-10-12(20)18(25)21-19(22)26/h10,13-15H,3-9,11H2,1-2H3,(H,21,25,26)/t13-,14+,15+/m0/s1
InChIKeyWKOCBSKQJVQFNA-RRFJBIMHSA-N
XLogP1.80
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate (CID 13022654) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCC.
What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The InChIKey is WKOCBSKQJVQFNA-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H27FN2O7/c1-3-5-7-16(23)27-11-14-13(29-17(24)8-6-4-2)9-15(28-14)22-10-12(20)18(25)21-19(22)26/h10,13-15H,3-9,11H2,1-2H3,(H,21,25,26)/t13-,14+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate has a molecular weight of 414.43 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 13022654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).