[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate

C15H18BrN3O7 — CID 14750584

IUPAC[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccn(C2OC(COC(C)=O)C(OC(C)=O)C2Br)c(=O)n1
InChIInChI=1S/C15H18BrN3O7/c1-7(20)17-11-4-5-19(15(23)18-11)14-12(16)13(25-9(3)22)10(26-14)6-24-8(2)21/h4-5,10,12-14H,6H2,1-3H3,(H,17,18,20,23)
InChIKeySHZHZHFMFBIYIL-UHFFFAOYSA-N
MW432.23 g/mol
LogP0.36
Rot. Bonds5

About [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate

[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate (PubChem CID 14750584) has the molecular formula C15H18BrN3O7 and a molecular weight of 432.23 g/mol. Its IUPAC name is [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
PubChem CID14750584
Molecular FormulaC15H18BrN3O7
Molecular Weight432.23 g/mol
Exact Mass431.03
IUPAC Name[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccn(C2OC(COC(C)=O)C(OC(C)=O)C2Br)c(=O)n1
InChIInChI=1S/C15H18BrN3O7/c1-7(20)17-11-4-5-19(15(23)18-11)14-12(16)13(25-9(3)22)10(26-14)6-24-8(2)21/h4-5,10,12-14H,6H2,1-3H3,(H,17,18,20,23)
InChIKeySHZHZHFMFBIYIL-UHFFFAOYSA-N
XLogP0.36
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
[(2R,3R,4S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 11175221
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 170902823
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(diethylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 10949942
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10928045
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438

Frequently Asked Questions

What is the IUPAC name of [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate?
The IUPAC name of [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate (CID 14750584) is [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate.
What is the SMILES notation for [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate?
The canonical SMILES for [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate is CC(=O)Nc1ccn(C2OC(COC(C)=O)C(OC(C)=O)C2Br)c(=O)n1.
What is the InChIKey of [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate?
The InChIKey is SHZHZHFMFBIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O7/c1-7(20)17-11-4-5-19(15(23)18-11)14-12(16)13(25-9(3)22)10(26-14)6-24-8(2)21/h4-5,10,12-14H,6H2,1-3H3,(H,17,18,20,23).
What are the key properties of [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate?
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate has a molecular weight of 432.23 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate is sourced from PubChem (CID 14750584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).