1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one

C17H19FN2O7 — CID 54167924

IUPAC1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one
SMILESO=c1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C17H19FN2O7/c18-10-7-20(6-9-4-2-1-3-5-9)17(25)19-15(10)27-16-14(24)13(23)12(22)11(8-21)26-16/h1-5,7,11-14,16,21-24H,6,8H2/t11-,12-,13+,14-,16+/m1/s1
InChIKeyOSYKALZJTJIBOS-SSZWKKLZSA-N
MW382.34 g/mol
LogP-1.39
Rot. Bonds5

About 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one

1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one (PubChem CID 54167924) has the molecular formula C17H19FN2O7 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one
PubChem CID54167924
Molecular FormulaC17H19FN2O7
Molecular Weight382.34 g/mol
Exact Mass382.12
IUPAC Name1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one
SMILESO=c1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C17H19FN2O7/c18-10-7-20(6-9-4-2-1-3-5-9)17(25)19-15(10)27-16-14(24)13(23)12(22)11(8-21)26-16/h1-5,7,11-14,16,21-24H,6,8H2/t11-,12-,13+,14-,16+/m1/s1
InChIKeyOSYKALZJTJIBOS-SSZWKKLZSA-N
XLogP-1.39
TPSA134.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-phenylpyrrol-2-yl)oxyoxane-3,4,5-triol
CID 174773100
5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one
CID 57054689
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2S,3R,4S,5S,6R)-2-(2-benzyl-3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10199816
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one?
The IUPAC name of 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one (CID 54167924) is 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one.
What is the SMILES notation for 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one?
The canonical SMILES for 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one is O=c1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one?
The InChIKey is OSYKALZJTJIBOS-SSZWKKLZSA-N. The full InChI is InChI=1S/C17H19FN2O7/c18-10-7-20(6-9-4-2-1-3-5-9)17(25)19-15(10)27-16-14(24)13(23)12(22)11(8-21)26-16/h1-5,7,11-14,16,21-24H,6,8H2/t11-,12-,13+,14-,16+/m1/s1.
What are the key properties of 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one?
1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one has a molecular weight of 382.34 g/mol, XLogP of -1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one is sourced from PubChem (CID 54167924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).