[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C19H19FN2O7 — CID 54100196

IUPAC[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](F)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H19FN2O7/c1-10-8-22(19(26)21-16(10)24)17-14(20)15(28-11(2)23)13(29-17)9-27-18(25)12-6-4-3-5-7-12/h3-8,13-15,17H,9H2,1-2H3,(H,21,24,26)/t13-,14+,15-,17-/m1/s1
InChIKeyNAAABTKHHDVGBH-JYYAWHABSA-N
MW406.37 g/mol
LogP0.87
Rot. Bonds5

About [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 54100196) has the molecular formula C19H19FN2O7 and a molecular weight of 406.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID54100196
Molecular FormulaC19H19FN2O7
Molecular Weight406.37 g/mol
Exact Mass406.12
IUPAC Name[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](F)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H19FN2O7/c1-10-8-22(19(26)21-16(10)24)17-14(20)15(28-11(2)23)13(29-17)9-27-18(25)12-6-4-3-5-7-12/h3-8,13-15,17H,9H2,1-2H3,(H,21,24,26)/t13-,14+,15-,17-/m1/s1
InChIKeyNAAABTKHHDVGBH-JYYAWHABSA-N
XLogP0.87
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 15476981
[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 134273402
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(5-(76Br)bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10984254
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3R,4R,5R)-3,4-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 3000325
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 155054014
[(3aR,4R,6R,6aR)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-phenylbenzoate
CID 144735082

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 54100196) is [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](F)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is NAAABTKHHDVGBH-JYYAWHABSA-N. The full InChI is InChI=1S/C19H19FN2O7/c1-10-8-22(19(26)21-16(10)24)17-14(20)15(28-11(2)23)13(29-17)9-27-18(25)12-6-4-3-5-7-12/h3-8,13-15,17H,9H2,1-2H3,(H,21,24,26)/t13-,14+,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 406.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 54100196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).