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

C13H13BrN2O6 — CID 5279542

IUPAC[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1cc(C#CBr)c(=O)[nH]c1=O
InChIInChI=1S/C13H13BrN2O6/c1-7(18)21-10-4-9(6-17)22-12(10)16-5-8(2-3-14)11(19)15-13(16)20/h5,9-10,12,17H,4,6H2,1H3,(H,15,19,20)/t9-,10+,12+/m0/s1
InChIKeyFTNFOFFXCGPPOK-HOSYDEDBSA-N
MW373.16 g/mol
LogP-0.55
Rot. Bonds3

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

[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 5279542) has the molecular formula C13H13BrN2O6 and a molecular weight of 373.16 g/mol. Its IUPAC name is [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID5279542
Molecular FormulaC13H13BrN2O6
Molecular Weight373.16 g/mol
Exact Mass372.00
IUPAC Name[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1cc(C#CBr)c(=O)[nH]c1=O
InChIInChI=1S/C13H13BrN2O6/c1-7(18)21-10-4-9(6-17)22-12(10)16-5-8(2-3-14)11(19)15-13(16)20/h5,9-10,12,17H,4,6H2,1H3,(H,15,19,20)/t9-,10+,12+/m0/s1
InChIKeyFTNFOFFXCGPPOK-HOSYDEDBSA-N
XLogP-0.55
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68941707
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
1-[(3R)-5-(hydroxymethyl)-3-(2-hydroxypropan-2-yloxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166858468
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178033563
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140704946
[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67464764
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 5279542) is [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1cc(C#CBr)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is FTNFOFFXCGPPOK-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H13BrN2O6/c1-7(18)21-10-4-9(6-17)22-12(10)16-5-8(2-3-14)11(19)15-13(16)20/h5,9-10,12,17H,4,6H2,1H3,(H,15,19,20)/t9-,10+,12+/m0/s1.
What are the key properties of [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 373.16 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 5279542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).