[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

C11H13BrN2O7 — CID 57225900

IUPAC[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(OBr)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO
InChIInChI=1S/C11H13BrN2O7/c1-5(16)19-8-6(4-15)20-10(9(8)21-12)14-3-2-7(17)13-11(14)18/h2-3,6,8-10,15H,4H2,1H3,(H,13,17,18)/t6-,8?,9?,10-/m0/s1
InChIKeyUMWYJAHHKSSSJA-SQJRVJSZSA-N
MW365.14 g/mol
LogP-0.95
Rot. Bonds4

About [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 57225900) has the molecular formula C11H13BrN2O7 and a molecular weight of 365.14 g/mol. Its IUPAC name is [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID57225900
Molecular FormulaC11H13BrN2O7
Molecular Weight365.14 g/mol
Exact Mass363.99
IUPAC Name[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(OBr)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO
InChIInChI=1S/C11H13BrN2O7/c1-5(16)19-8-6(4-15)20-10(9(8)21-12)14-3-2-7(17)13-11(14)18/h2-3,6,8-10,15H,4H2,1H3,(H,13,17,18)/t6-,8?,9?,10-/m0/s1
InChIKeyUMWYJAHHKSSSJA-SQJRVJSZSA-N
XLogP-0.95
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 90208367
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 3-hydroxypropanoate
CID 154289578
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
CID 11466396

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 57225900) is [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)OC1C(OBr)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO.
What is the InChIKey of [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is UMWYJAHHKSSSJA-SQJRVJSZSA-N. The full InChI is InChI=1S/C11H13BrN2O7/c1-5(16)19-8-6(4-15)20-10(9(8)21-12)14-3-2-7(17)13-11(14)18/h2-3,6,8-10,15H,4H2,1H3,(H,13,17,18)/t6-,8?,9?,10-/m0/s1.
What are the key properties of [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 365.14 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 57225900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).