[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid

C11H14BrN2O9P — CID 21149031

IUPAC[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)OC1CC(n2cc(Br)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C11H14BrN2O9P/c12-5-2-14(11(18)13-10(5)17)8-1-6(7(3-15)22-8)23-9(16)4-24(19,20)21/h2,6-8,15H,1,3-4H2,(H,13,17,18)(H2,19,20,21)
InChIKeyUHCRRTILRFWBCQ-UHFFFAOYSA-N
MW429.12 g/mol
LogP-1.33
Rot. Bonds5

About [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid

[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid (PubChem CID 21149031) has the molecular formula C11H14BrN2O9P and a molecular weight of 429.12 g/mol. Its IUPAC name is [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
PubChem CID21149031
Molecular FormulaC11H14BrN2O9P
Molecular Weight429.12 g/mol
Exact Mass427.96
IUPAC Name[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)OC1CC(n2cc(Br)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C11H14BrN2O9P/c12-5-2-14(11(18)13-10(5)17)8-1-6(7(3-15)22-8)23-9(16)4-24(19,20)21/h2,6-8,15H,1,3-4H2,(H,13,17,18)(H2,19,20,21)
InChIKeyUHCRRTILRFWBCQ-UHFFFAOYSA-N
XLogP-1.33
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.12
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
CID 14775355
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
CID 101494775
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727

Frequently Asked Questions

What is the IUPAC name of [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid (CID 21149031) is [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid is O=C(CP(=O)(O)O)OC1CC(n2cc(Br)c(=O)[nH]c2=O)OC1CO.
What is the InChIKey of [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid?
The InChIKey is UHCRRTILRFWBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN2O9P/c12-5-2-14(11(18)13-10(5)17)8-1-6(7(3-15)22-8)23-9(16)4-24(19,20)21/h2,6-8,15H,1,3-4H2,(H,13,17,18)(H2,19,20,21).
What are the key properties of [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid?
[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid has a molecular weight of 429.12 g/mol, XLogP of -1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 21149031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).