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

C24H23FN2O7 — CID 138059397

IUPAC[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@@H](N2CCC(=O)NC2=O)O[C@@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H23FN2O7/c1-24(25)19(34-21(30)16-10-6-3-7-11-16)17(14-32-20(29)15-8-4-2-5-9-15)33-22(24)27-13-12-18(28)26-23(27)31/h2-11,17,19,22H,12-14H2,1H3,(H,26,28,31)/t17-,19-,22-,24-/m0/s1
InChIKeyXFIAZPCJOCWSGF-JYFRSGACSA-N
MW470.45 g/mol
LogP2.46
Rot. Bonds6

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

[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 138059397) has the molecular formula C24H23FN2O7 and a molecular weight of 470.45 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID138059397
Molecular FormulaC24H23FN2O7
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@@H](N2CCC(=O)NC2=O)O[C@@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H23FN2O7/c1-24(25)19(34-21(30)16-10-6-3-7-11-16)17(14-32-20(29)15-8-4-2-5-9-15)33-22(24)27-13-12-18(28)26-23(27)31/h2-11,17,19,22H,12-14H2,1H3,(H,26,28,31)/t17-,19-,22-,24-/m0/s1
InChIKeyXFIAZPCJOCWSGF-JYFRSGACSA-N
XLogP2.46
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190
(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
CID 130403763
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 138059397) is [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@@H](N2CCC(=O)NC2=O)O[C@@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is XFIAZPCJOCWSGF-JYFRSGACSA-N. The full InChI is InChI=1S/C24H23FN2O7/c1-24(25)19(34-21(30)16-10-6-3-7-11-16)17(14-32-20(29)15-8-4-2-5-9-15)33-22(24)27-13-12-18(28)26-23(27)31/h2-11,17,19,22H,12-14H2,1H3,(H,26,28,31)/t17-,19-,22-,24-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 470.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 138059397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).