3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

C23H21FN2O6 — CID 57212411

IUPAC3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CC(OCc3ccccc3)[C@H](CO)O2)c1=O
InChIInChI=1S/C23H21FN2O6/c24-17-12-25(23(30)26(22(17)29)21(28)16-9-5-2-6-10-16)20-11-18(19(13-27)32-20)31-14-15-7-3-1-4-8-15/h1-10,12,18-20,27H,11,13-14H2/t18?,19-,20-/m0/s1
InChIKeySIQNQEDYWLQOQS-YPJRHXLCSA-N
MW440.43 g/mol
LogP1.70
Rot. Bonds6

About 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 57212411) has the molecular formula C23H21FN2O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID57212411
Molecular FormulaC23H21FN2O6
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Name3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CC(OCc3ccccc3)[C@H](CO)O2)c1=O
InChIInChI=1S/C23H21FN2O6/c24-17-12-25(23(30)26(22(17)29)21(28)16-9-5-2-6-10-16)20-11-18(19(13-27)32-20)31-14-15-7-3-1-4-8-15/h1-10,12,18-20,27H,11,13-14H2/t18?,19-,20-/m0/s1
InChIKeySIQNQEDYWLQOQS-YPJRHXLCSA-N
XLogP1.70
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-carboxylate
CID 57158578
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
3-benzoyl-1-[4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 13387409
[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate
CID 10718680
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 159861003
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 57212411) is 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is O=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CC(OCc3ccccc3)[C@H](CO)O2)c1=O.
What is the InChIKey of 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SIQNQEDYWLQOQS-YPJRHXLCSA-N. The full InChI is InChI=1S/C23H21FN2O6/c24-17-12-25(23(30)26(22(17)29)21(28)16-9-5-2-6-10-16)20-11-18(19(13-27)32-20)31-14-15-7-3-1-4-8-15/h1-10,12,18-20,27H,11,13-14H2/t18?,19-,20-/m0/s1.
What are the key properties of 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 440.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57212411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).