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

C24H20F2N2O7 — CID 126723883

IUPAC[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(OC(=O)c2ccccc2)C(F)[C@@](F)(COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H20F2N2O7/c1-23(34-19(31)16-10-6-3-7-11-16)20(25)24(26,14-33-18(30)15-8-4-2-5-9-15)35-21(23)28-13-12-17(29)27-22(28)32/h2-13,20-21H,14H2,1H3,(H,27,29,32)/t20?,21-,23-,24-/m1/s1
InChIKeyATKVLUWFKBHTIW-OGRSYXOCSA-N
MW486.43 g/mol
LogP2.54
Rot. Bonds6

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

[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 126723883) has the molecular formula C24H20F2N2O7 and a molecular weight of 486.43 g/mol. Its IUPAC name is [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID126723883
Molecular FormulaC24H20F2N2O7
Molecular Weight486.43 g/mol
Exact Mass486.12
IUPAC Name[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(OC(=O)c2ccccc2)C(F)[C@@](F)(COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H20F2N2O7/c1-23(34-19(31)16-10-6-3-7-11-16)20(25)24(26,14-33-18(30)15-8-4-2-5-9-15)35-21(23)28-13-12-17(29)27-22(28)32/h2-13,20-21H,14H2,1H3,(H,27,29,32)/t20?,21-,23-,24-/m1/s1
InChIKeyATKVLUWFKBHTIW-OGRSYXOCSA-N
XLogP2.54
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
CID 118594426
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate
CID 90248174
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 129152237
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
CID 137453942
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate (CID 126723883) is [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(OC(=O)c2ccccc2)C(F)[C@@](F)(COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is ATKVLUWFKBHTIW-OGRSYXOCSA-N. The full InChI is InChI=1S/C24H20F2N2O7/c1-23(34-19(31)16-10-6-3-7-11-16)20(25)24(26,14-33-18(30)15-8-4-2-5-9-15)35-21(23)28-13-12-17(29)27-22(28)32/h2-13,20-21H,14H2,1H3,(H,27,29,32)/t20?,21-,23-,24-/m1/s1.
What are the key properties of [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 486.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 126723883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).