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

C16H15FN2O6 — CID 57316539

IUPAC3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CC(O)[C@H](CO)O2)c1=O
InChIInChI=1S/C16H15FN2O6/c17-10-7-18(13-6-11(21)12(8-20)25-13)16(24)19(15(10)23)14(22)9-4-2-1-3-5-9/h1-5,7,11-13,20-21H,6,8H2/t11?,12-,13-/m0/s1
InChIKeyCPBKROZHSSOGKJ-SPOOISQMSA-N
MW350.30 g/mol
LogP-0.52
Rot. Bonds3

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

3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 57316539) has the molecular formula C16H15FN2O6 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID57316539
Molecular FormulaC16H15FN2O6
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CC(O)[C@H](CO)O2)c1=O
InChIInChI=1S/C16H15FN2O6/c17-10-7-18(13-6-11(21)12(8-20)25-13)16(24)19(15(10)23)14(22)9-4-2-1-3-5-9/h1-5,7,11-13,20-21H,6,8H2/t11?,12-,13-/m0/s1
InChIKeyCPBKROZHSSOGKJ-SPOOISQMSA-N
XLogP-0.52
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
3-benzoyl-1-[4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 13387409
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
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,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione
CID 10389144
[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate
CID 12806024
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-phenacylpyrimidine-2,4-dione
CID 11187066
2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone
CID 161000189
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 57316539) is 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CC(O)[C@H](CO)O2)c1=O.
What is the InChIKey of 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CPBKROZHSSOGKJ-SPOOISQMSA-N. The full InChI is InChI=1S/C16H15FN2O6/c17-10-7-18(13-6-11(21)12(8-20)25-13)16(24)19(15(10)23)14(22)9-4-2-1-3-5-9/h1-5,7,11-13,20-21H,6,8H2/t11?,12-,13-/m0/s1.
What are the key properties of 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 350.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57316539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).