[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid

C10H14BFN2O6 — CID 71494515

IUPAC[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid
SMILESCOB(O)[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H14BFN2O6/c1-19-11(18)5-2-8(20-7(5)4-15)14-3-6(12)9(16)13-10(14)17/h3,5,7-8,15,18H,2,4H2,1H3,(H,13,16,17)/t5-,7+,8+/m0/s1
InChIKeyOMZPSRYISOYKCF-UIISKDMLSA-N
MW288.04 g/mol
LogP-1.55
Rot. Bonds4

About [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid

[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid (PubChem CID 71494515) has the molecular formula C10H14BFN2O6 and a molecular weight of 288.04 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid
PubChem CID71494515
Molecular FormulaC10H14BFN2O6
Molecular Weight288.04 g/mol
Exact Mass288.09
IUPAC Name[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid
SMILESCOB(O)[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H14BFN2O6/c1-19-11(18)5-2-8(20-7(5)4-15)14-3-6(12)9(16)13-10(14)17/h3,5,7-8,15,18H,2,4H2,1H3,(H,13,16,17)/t5-,7+,8+/m0/s1
InChIKeyOMZPSRYISOYKCF-UIISKDMLSA-N
XLogP-1.55
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid with MolForge

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Related Compounds

5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
1-[(2R,4S,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 72697979
1-[(2R,5R)-4-deuterio-5-[dideuterio(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171391596
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 57268431
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 127028223
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid?
The IUPAC name of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid (CID 71494515) is [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid.
What is the SMILES notation for [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid?
The canonical SMILES for [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid is COB(O)[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid?
The InChIKey is OMZPSRYISOYKCF-UIISKDMLSA-N. The full InChI is InChI=1S/C10H14BFN2O6/c1-19-11(18)5-2-8(20-7(5)4-15)14-3-6(12)9(16)13-10(14)17/h3,5,7-8,15,18H,2,4H2,1H3,(H,13,16,17)/t5-,7+,8+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid?
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid has a molecular weight of 288.04 g/mol, XLogP of -1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid is sourced from PubChem (CID 71494515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).