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

C24H21FN2O8 — CID 10005546

IUPAC[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C24H21FN2O8/c1-32-19-18(35-23(30)15-10-6-3-7-11-15)17(13-33-22(29)14-8-4-2-5-9-14)34-21(19)27-12-16(25)20(28)26-24(27)31/h2-12,17-19,21H,13H2,1H3,(H,26,28,31)/t17-,18-,19-,21-/m1/s1
InChIKeyOLOLDETYCPQDLO-ANTGDGSKSA-N
MW484.44 g/mol
LogP1.67
Rot. Bonds7

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

[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 10005546) has the molecular formula C24H21FN2O8 and a molecular weight of 484.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
PubChem CID10005546
Molecular FormulaC24H21FN2O8
Molecular Weight484.44 g/mol
Exact Mass484.13
IUPAC Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C24H21FN2O8/c1-32-19-18(35-23(30)15-10-6-3-7-11-15)17(13-33-22(29)14-8-4-2-5-9-14)34-21(19)27-12-16(25)20(28)26-24(27)31/h2-12,17-19,21H,13H2,1H3,(H,26,28,31)/t17-,18-,19-,21-/m1/s1
InChIKeyOLOLDETYCPQDLO-ANTGDGSKSA-N
XLogP1.67
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 90722780
[3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 18458126
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 118205082
[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,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(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
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 15031093
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate (CID 10005546) is [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate is CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
The InChIKey is OLOLDETYCPQDLO-ANTGDGSKSA-N. The full InChI is InChI=1S/C24H21FN2O8/c1-32-19-18(35-23(30)15-10-6-3-7-11-15)17(13-33-22(29)14-8-4-2-5-9-14)34-21(19)27-12-16(25)20(28)26-24(27)31/h2-12,17-19,21H,13H2,1H3,(H,26,28,31)/t17-,18-,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 484.44 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10005546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).