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

C10H13FN2O7 — CID 57054689

IUPAC5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one
SMILESO=c1ncc(F)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C10H13FN2O7/c11-3-1-12-10(18)13-8(3)20-9-7(17)6(16)5(15)4(2-14)19-9/h1,4-7,9,14-17H,2H2,(H,12,13,18)/t4-,5+,6+,7-,9+/m1/s1
InChIKeySHFFGVADGARXCS-RZTSUAATSA-N
MW292.22 g/mol
LogP-2.91
Rot. Bonds3

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

5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one (PubChem CID 57054689) has the molecular formula C10H13FN2O7 and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one
PubChem CID57054689
Molecular FormulaC10H13FN2O7
Molecular Weight292.22 g/mol
Exact Mass292.07
IUPAC Name5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one
SMILESO=c1ncc(F)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C10H13FN2O7/c11-3-1-12-10(18)13-8(3)20-9-7(17)6(16)5(15)4(2-14)19-9/h1,4-7,9,14-17H,2H2,(H,12,13,18)/t4-,5+,6+,7-,9+/m1/s1
InChIKeySHFFGVADGARXCS-RZTSUAATSA-N
XLogP-2.91
TPSA145.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 5-2.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one with MolForge

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Related Compounds

6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one
CID 90116262
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
6-amino-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
CID 163983296
(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
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
1-benzyl-5-fluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrimidin-2-one
CID 54167924
6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
CID 155094761
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
6-ethoxy-5-fluoro-1H-pyrimidin-2-one
CID 165357975
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one?
The IUPAC name of 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one (CID 57054689) is 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one.
What is the SMILES notation for 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one?
The canonical SMILES for 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one is O=c1ncc(F)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[nH]1.
What is the InChIKey of 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one?
The InChIKey is SHFFGVADGARXCS-RZTSUAATSA-N. The full InChI is InChI=1S/C10H13FN2O7/c11-3-1-12-10(18)13-8(3)20-9-7(17)6(16)5(15)4(2-14)19-9/h1,4-7,9,14-17H,2H2,(H,12,13,18)/t4-,5+,6+,7-,9+/m1/s1.
What are the key properties of 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one?
5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one has a molecular weight of 292.22 g/mol, XLogP of -2.91, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one is sourced from PubChem (CID 57054689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).