[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid

C9H13BN2O7 — CID 57268431

IUPAC[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
SMILESO=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1B(O)O
InChIInChI=1S/C9H13BN2O7/c13-3-6-5(14)1-7(19-6)12-2-4(10(17)18)8(15)11-9(12)16/h2,5-7,13-14,17-18H,1,3H2,(H,11,15,16)/t5?,6-,7-/m0/s1
InChIKeyZQQLYVBNKUXFMZ-BYRXKDITSA-N
MW272.02 g/mol
LogP-4.14
Rot. Bonds3

About [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid

[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid (PubChem CID 57268431) has the molecular formula C9H13BN2O7 and a molecular weight of 272.02 g/mol. Its IUPAC name is [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
PubChem CID57268431
Molecular FormulaC9H13BN2O7
Molecular Weight272.02 g/mol
Exact Mass272.08
IUPAC Name[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
SMILESO=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1B(O)O
InChIInChI=1S/C9H13BN2O7/c13-3-6-5(14)1-7(19-6)12-2-4(10(17)18)8(15)11-9(12)16/h2,5-7,13-14,17-18H,1,3H2,(H,11,15,16)/t5?,6-,7-/m0/s1
InChIKeyZQQLYVBNKUXFMZ-BYRXKDITSA-N
XLogP-4.14
TPSA145.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.02
LogP ≤ 5-4.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 71752342
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)pyrimidine-2,4-dione
CID 22253316
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
5-[(E)-1-chloroprop-1-en-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6479140
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
ethane;5-ethenyl-1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169131202
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;isothiocyanic acid
CID 172815455

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid?
The IUPAC name of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid (CID 57268431) is [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid.
What is the SMILES notation for [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid?
The canonical SMILES for [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid is O=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1B(O)O.
What is the InChIKey of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid?
The InChIKey is ZQQLYVBNKUXFMZ-BYRXKDITSA-N. The full InChI is InChI=1S/C9H13BN2O7/c13-3-6-5(14)1-7(19-6)12-2-4(10(17)18)8(15)11-9(12)16/h2,5-7,13-14,17-18H,1,3H2,(H,11,15,16)/t5?,6-,7-/m0/s1.
What are the key properties of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid?
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid has a molecular weight of 272.02 g/mol, XLogP of -4.14, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid is sourced from PubChem (CID 57268431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).