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

C24H20F2N2O8 — CID 122372741

IUPAC[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F2N2O8/c25-24(26)18(36-21(32)15-9-5-2-6-10-15)17(13-34-20(31)14-7-3-1-4-8-14)35-22(24)28-11-16(12-29)19(30)27-23(28)33/h1-11,17-18,22,29H,12-13H2,(H,27,30,33)/t17-,18-,22-/m1/s1
InChIKeyNQQJGPOOWRFCKI-JBYIUTFZSA-N
MW502.43 g/mol
LogP1.64
Rot. Bonds7

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

[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 122372741) has the molecular formula C24H20F2N2O8 and a molecular weight of 502.43 g/mol. Its IUPAC name is [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
PubChem CID122372741
Molecular FormulaC24H20F2N2O8
Molecular Weight502.43 g/mol
Exact Mass502.12
IUPAC Name[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F2N2O8/c25-24(26)18(36-21(32)15-9-5-2-6-10-15)17(13-34-20(31)14-7-3-1-4-8-14)35-22(24)28-11-16(12-29)19(30)27-23(28)33/h1-11,17-18,22,29H,12-13H2,(H,27,30,33)/t17-,18-,22-/m1/s1
InChIKeyNQQJGPOOWRFCKI-JBYIUTFZSA-N
XLogP1.64
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,3R,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 86582229
[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 10744161
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,3R,4S,5R)-4-fluoro-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 67944008
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(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-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 11411027
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 101134804

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (CID 122372741) is [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is NQQJGPOOWRFCKI-JBYIUTFZSA-N. The full InChI is InChI=1S/C24H20F2N2O8/c25-24(26)18(36-21(32)15-9-5-2-6-10-15)17(13-34-20(31)14-7-3-1-4-8-14)35-22(24)28-11-16(12-29)19(30)27-23(28)33/h1-11,17-18,22,29H,12-13H2,(H,27,30,33)/t17-,18-,22-/m1/s1.
What are the key properties of [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 502.43 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 122372741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).