[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C15H15BrN2O7 — CID 68942558

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C#CBr)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C15H15BrN2O7/c1-8(19)23-7-12-11(24-9(2)20)5-13(25-12)18-6-10(3-4-16)14(21)17-15(18)22/h6,11-13H,5,7H2,1-2H3,(H,17,21,22)/t11-,12+,13+/m0/s1
InChIKeyOGMBTYBVTXPBGH-YNEHKIRRSA-N
MW415.20 g/mol
LogP0.02
Rot. Bonds4

About [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 68942558) has the molecular formula C15H15BrN2O7 and a molecular weight of 415.20 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID68942558
Molecular FormulaC15H15BrN2O7
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C#CBr)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C15H15BrN2O7/c1-8(19)23-7-12-11(24-9(2)20)5-13(25-12)18-6-10(3-4-16)14(21)17-15(18)22/h6,11-13H,5,7H2,1-2H3,(H,17,21,22)/t11-,12+,13+/m0/s1
InChIKeyOGMBTYBVTXPBGH-YNEHKIRRSA-N
XLogP0.02
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 6482247
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 5279542
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 44591414

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 68942558) is [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C#CBr)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is OGMBTYBVTXPBGH-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H15BrN2O7/c1-8(19)23-7-12-11(24-9(2)20)5-13(25-12)18-6-10(3-4-16)14(21)17-15(18)22/h6,11-13H,5,7H2,1-2H3,(H,17,21,22)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 415.20 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 68942558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).