[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C16H16N2O8 — CID 154722100

IUPAC[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(C#CC=O)c(=O)[nH]c2=O)CC1OC(C)=O
InChIInChI=1S/C16H16N2O8/c1-9(20)24-8-13-12(25-10(2)21)6-14(26-13)18-7-11(4-3-5-19)15(22)17-16(18)23/h5,7,12-14H,6,8H2,1-2H3,(H,17,22,23)
InChIKeyFURREIKHXYKWFQ-UHFFFAOYSA-N
MW364.31 g/mol
LogP-1.13
Rot. Bonds4

About [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 154722100) has the molecular formula C16H16N2O8 and a molecular weight of 364.31 g/mol. Its IUPAC name is [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID154722100
Molecular FormulaC16H16N2O8
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Name[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(C#CC=O)c(=O)[nH]c2=O)CC1OC(C)=O
InChIInChI=1S/C16H16N2O8/c1-9(20)24-8-13-12(25-10(2)21)6-14(26-13)18-7-11(4-3-5-19)15(22)17-16(18)23/h5,7,12-14H,6,8H2,1-2H3,(H,17,22,23)
InChIKeyFURREIKHXYKWFQ-UHFFFAOYSA-N
XLogP-1.13
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(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)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 6482247
[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate
CID 59149053
[(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
dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate
CID 59207901

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 154722100) is [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cc(C#CC=O)c(=O)[nH]c2=O)CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is FURREIKHXYKWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8/c1-9(20)24-8-13-12(25-10(2)21)6-14(26-13)18-7-11(4-3-5-19)15(22)17-16(18)23/h5,7,12-14H,6,8H2,1-2H3,(H,17,22,23).
What are the key properties of [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 364.31 g/mol, XLogP of -1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 154722100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).