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

C12H16N2O6 — CID 123607288

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OCC1CC(n2ccc(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C12H16N2O6/c1-7(16)19-6-8-4-11(20-9(8)5-15)14-3-2-10(17)13-12(14)18/h2-3,8-9,11,15H,4-6H2,1H3,(H,13,17,18)
InChIKeyXCNDDDYFSMEPAP-UHFFFAOYSA-N
MW284.27 g/mol
LogP-1.00
Rot. Bonds4

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

[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate (PubChem CID 123607288) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
PubChem CID123607288
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OCC1CC(n2ccc(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C12H16N2O6/c1-7(16)19-6-8-4-11(20-9(8)5-15)14-3-2-10(17)13-12(14)18/h2-3,8-9,11,15H,4-6H2,1H3,(H,13,17,18)
InChIKeyXCNDDDYFSMEPAP-UHFFFAOYSA-N
XLogP-1.00
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
1-[4,5-bis(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123691114
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3-carbaldehyde
CID 3011752
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67928982
1-[(2R,5R)-4,5-diethyloxolan-2-yl]pyrimidine-2,4-dione
CID 58159388
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10989600
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate (CID 123607288) is [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate is CC(=O)OCC1CC(n2ccc(=O)[nH]c2=O)OC1CO.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The InChIKey is XCNDDDYFSMEPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-7(16)19-6-8-4-11(20-9(8)5-15)14-3-2-10(17)13-12(14)18/h2-3,8-9,11,15H,4-6H2,1H3,(H,13,17,18).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate has a molecular weight of 284.27 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate is sourced from PubChem (CID 123607288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).