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

C24H21FN2O7 — CID 137381150

IUPAC[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H21FN2O7/c1-15-19(33-22(30)17-10-6-3-7-11-17)24(25,14-32-21(29)16-8-4-2-5-9-16)34-20(15)27-13-12-18(28)26-23(27)31/h2-13,15,19-20H,14H2,1H3,(H,26,28,31)/t15-,19-,20+,24+/m0/s1
InChIKeyCQNWSXNWGXEPJB-MTSNRIFQSA-N
MW468.44 g/mol
LogP2.45
Rot. Bonds6

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

[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 137381150) has the molecular formula C24H21FN2O7 and a molecular weight of 468.44 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID137381150
Molecular FormulaC24H21FN2O7
Molecular Weight468.44 g/mol
Exact Mass468.13
IUPAC Name[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H21FN2O7/c1-15-19(33-22(30)17-10-6-3-7-11-17)24(25,14-32-21(29)16-8-4-2-5-9-16)34-20(15)27-13-12-18(28)26-23(27)31/h2-13,15,19-20H,14H2,1H3,(H,26,28,31)/t15-,19-,20+,24+/m0/s1
InChIKeyCQNWSXNWGXEPJB-MTSNRIFQSA-N
XLogP2.45
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 175677936
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 137381150) is [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is CQNWSXNWGXEPJB-MTSNRIFQSA-N. The full InChI is InChI=1S/C24H21FN2O7/c1-15-19(33-22(30)17-10-6-3-7-11-17)24(25,14-32-21(29)16-8-4-2-5-9-16)34-20(15)27-13-12-18(28)26-23(27)31/h2-13,15,19-20H,14H2,1H3,(H,26,28,31)/t15-,19-,20+,24+/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 468.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137381150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).