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

C24H23FN2O7 — CID 59855676

IUPAC[(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESCOc1ccc(Cn2c(=O)c(F)cn([C@H]3O[C@@H](COC(=O)c4ccccc4)CC3O)c2=O)cc1
InChIInChI=1S/C24H23FN2O7/c1-32-17-9-7-15(8-10-17)12-26-21(29)19(25)13-27(24(26)31)22-20(28)11-18(34-22)14-33-23(30)16-5-3-2-4-6-16/h2-10,13,18,20,22,28H,11-12,14H2,1H3/t18-,20?,22+/m1/s1
InChIKeySURWDNWTUSJDCJ-PJDJYQKSSA-N
MW470.45 g/mol
LogP1.71
Rot. Bonds7

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

[(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 59855676) has the molecular formula C24H23FN2O7 and a molecular weight of 470.45 g/mol. Its IUPAC name is [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID59855676
Molecular FormulaC24H23FN2O7
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name[(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESCOc1ccc(Cn2c(=O)c(F)cn([C@H]3O[C@@H](COC(=O)c4ccccc4)CC3O)c2=O)cc1
InChIInChI=1S/C24H23FN2O7/c1-32-17-9-7-15(8-10-17)12-26-21(29)19(25)13-27(24(26)31)22-20(28)11-18(34-22)14-33-23(30)16-5-3-2-4-6-16/h2-10,13,18,20,22,28H,11-12,14H2,1H3/t18-,20?,22+/m1/s1
InChIKeySURWDNWTUSJDCJ-PJDJYQKSSA-N
XLogP1.71
TPSA108.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 169068519
5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 169068290
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 169068365
[(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate
CID 142544202
[(2S,4R,5S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 67760613
3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 175750160
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
CID 143308708

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate (CID 59855676) is [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate is COc1ccc(Cn2c(=O)c(F)cn([C@H]3O[C@@H](COC(=O)c4ccccc4)CC3O)c2=O)cc1.
What is the InChIKey of [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is SURWDNWTUSJDCJ-PJDJYQKSSA-N. The full InChI is InChI=1S/C24H23FN2O7/c1-32-17-9-7-15(8-10-17)12-26-21(29)19(25)13-27(24(26)31)22-20(28)11-18(34-22)14-33-23(30)16-5-3-2-4-6-16/h2-10,13,18,20,22,28H,11-12,14H2,1H3/t18-,20?,22+/m1/s1.
What are the key properties of [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 470.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59855676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).